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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2019-10-11 16:43:13 UTC

Update Date

2022-03-07 03:18:19 UTC

HMDB ID

HMDB0240557

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sinapic acid glucuronide

Description

Sinapic acid glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on Sinapic acid glucuronide.

Structure

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

  Mrv1652310111918432D          

 33 34  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.8579    4.9500    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    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
    1.4289    2.4750    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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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    2.0625    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  4 10  1  4  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  1  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25  8  1  0  0  0  0
 26  2  1  0  0  0  0
 26  9  1  0  0  0  0
 27 14  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 11 29  1  1  0  0  0
 12 30  1  6  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 17 33  1  1  0  0  0
M  END

HMDB0240557
     RDKit          3D
Sinapic acid glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9390   -3.5634    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.2834    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -1.2499    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.4530    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4336    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.6662   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.2427   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.0916   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    0.7549   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -1.3959   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.8236    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.0738    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3192    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    3.3696   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    0.0375    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.2288    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.0908    0.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4554    1.3027    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.0142   -0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636    2.1943   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    3.3002   -1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0627   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.5089    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6835    0.0601   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.5625    1.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1359   -0.1889    2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.0010    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7604   -2.0616   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -3.8988    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -3.5255    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -4.3265    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4356    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -1.6754    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.2571   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -1.5928   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6881   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    3.5389    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    3.0082   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    4.2638   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.2088   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    0.1697   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    2.7581   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.3631    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.1221   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -1.4610    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    0.3235    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.4678    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -2.0897   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  6
 19 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
M  END

  Mrv1652310111918432D          

 33 34  0  0  1  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    2.8579    4.9500    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    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
    1.4289    2.4750    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
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  2  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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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    2.0625    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    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
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  4 10  1  4  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  1  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 12 21  1  1  0  0  0
 13 22  1  1  0  0  0
 23 16  2  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25  8  1  0  0  0  0
 26  2  1  0  0  0  0
 26  9  1  0  0  0  0
 27 14  1  0  0  0  0
 17 27  1  6  0  0  0
 28 15  1  0  0  0  0
 28 17  1  0  0  0  0
 11 29  1  1  0  0  0
 12 30  1  6  0  0  0
 13 31  1  6  0  0  0
 15 32  1  1  0  0  0
 17 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0240557

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/t11-,12-,13+,15-,17+/m0/s1

> <INCHI_KEY>
SVMPWPWAQOHKHG-UOZBHZCFSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.336

> <EXACT_MASS>
400.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.769912423501495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.43061514833333336

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.761539063344422

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9659857555848927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868291994842064

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
89.979

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240557
     RDKit          3D
Sinapic acid glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9390   -3.5634    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.2834    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -1.2499    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.4530    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4336    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.6662   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.2427   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.0916   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    0.7549   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -1.3959   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.8236    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.0738    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3192    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    3.3696   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    0.0375    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.2288    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.0908    0.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4554    1.3027    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.0142   -0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636    2.1943   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    3.3002   -1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0627   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.5089    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6835    0.0601   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.5625    1.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1359   -0.1889    2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.0010    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7604   -2.0616   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -3.8988    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -3.5255    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -4.3265    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4356    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -1.6754    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.2571   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -1.5928   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6881   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    3.5389    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    3.0082   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    4.2638   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.2088   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    0.1697   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    2.7581   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.3631    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.1221   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -1.4610    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    0.3235    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.4678    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -2.0897   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  6
 19 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.336   0.770   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.335   3.080   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4    7                                                       
CONECT    4    3   10                                                       
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    3    5    6                                                  
CONECT    8    5   14   25                                                  
CONECT    9    6   14   26                                                  
CONECT   10    4   18   19                                                  
CONECT   11   12   13   20   29                                             
CONECT   12   11   15   21   30                                             
CONECT   13   11   17   22   31                                             
CONECT   14    8    9   27                                                  
CONECT   15   12   16   28   32                                             
CONECT   16   15   23   24                                                  
CONECT   17   13   27   28   33                                             
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   16                                                            
CONECT   24   16                                                            
CONECT   25    1    8                                                       
CONECT   26    2    9                                                       
CONECT   27   14   17                                                       
CONECT   28   15   17                                                       
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   17                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

COMPND    HMDB0240557
HETATM    1  C1  UNL     1       0.939  -3.563   1.643  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.354  -2.283   1.501  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.142  -1.250   1.026  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.463  -1.453   0.696  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.265  -0.434   0.220  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.657  -0.666  -0.122  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.477   0.243  -0.577  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.859  -0.092  -0.892  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.652   0.755  -1.324  1.00  0.00           O  
HETATM   10  O3  UNL     1       7.340  -1.396  -0.715  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.727   0.824   0.071  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.387   1.074   0.394  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.803   2.319   0.260  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.638   3.370  -0.233  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.620   0.038   0.864  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.687   0.229   1.192  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.789   0.091   0.338  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.455   1.303   0.139  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.544   1.014  -0.684  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.964   2.194  -1.475  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.402   3.300  -1.401  1.00  0.00           O  
HETATM   22  O8  UNL     1      -5.036   2.063  -2.342  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.644   0.509   0.218  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.684   0.060  -0.605  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.095  -0.562   1.095  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.136  -0.189   2.451  1.00  0.00           O  
HETATM   27  C17 UNL     1      -2.712  -1.001   0.768  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.760  -2.062  -0.159  1.00  0.00           O  
HETATM   29  H1  UNL     1       1.427  -3.899   0.686  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.766  -3.525   2.389  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.198  -4.326   1.914  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.934  -2.436   0.799  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.044  -1.675   0.011  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.171   1.257  -0.735  1.00  0.00           H  
HETATM   35  H7  UNL     1       8.249  -1.593  -0.325  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.271   1.688  -0.294  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.509   3.539   0.405  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.020   3.008  -1.231  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.022   4.264  -0.422  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.378  -0.209  -0.670  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.313   0.170  -1.395  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.291   2.758  -3.015  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.061   1.363   0.828  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.345  -0.122  -1.516  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.768  -1.461   0.978  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.962   0.324   2.647  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.282  -1.468   1.703  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.624  -2.090  -0.630  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   32
CONECT    5    6   11   11
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16
CONECT   16   17
CONECT   17   18   27   40
CONECT   18   19
CONECT   19   20   23   41
CONECT   20   21   21   22
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   27   45
CONECT   26   46
CONECT   27   28   47
CONECT   28   48
END

HMDB0240557
     RDKit          3D
Sinapic acid glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    0.9390   -3.5634    1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -2.2834    1.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1422   -1.2499    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.4530    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.4336    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566   -0.6662   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771    0.2427   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.0916   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    0.7549   -1.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403   -1.3959   -0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.8236    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.0738    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.3192    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    3.3696   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    0.0375    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6870    0.2288    1.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.0908    0.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4554    1.3027    0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    1.0142   -0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9636    2.1943   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    3.3002   -1.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363    2.0627   -2.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.5089    0.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6835    0.0601   -0.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.5625    1.0945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1359   -0.1889    2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -1.0010    0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7604   -2.0616   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -3.8988    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -3.5255    2.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -4.3265    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4356    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -1.6754    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    1.2571   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -1.5928   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    1.6881   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093    3.5389    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    3.0082   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    4.2638   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -0.2088   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128    0.1697   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913    2.7581   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.3631    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.1221   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -1.4610    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617    0.3235    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.4678    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -2.0897   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  3  1  0
 27 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  6
 19 41  1  6
 22 42  1  0
 23 43  1  1
 24 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sinapate glucuronide	Generator
(2S,3S,4S,5R,6S)-6-[4-(2-Carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₁₇H₂₀O₁₁

Average Molecular Weight

400.336

Monoisotopic Molecular Weight

400.100561464

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyeth-1-en-1-yl)-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C17H20O11/c1-25-8-5-7(3-4-10(18)19)6-9(26-2)14(8)27-17-13(22)11(20)12(21)15(28-17)16(23)24/h3-6,11-13,15,17,20-22H,1-2H3,(H,18,19)(H,23,24)/t11-,12-,13+,15-,17+/m0/s1

InChI Key

SVMPWPWAQOHKHG-UOZBHZCFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid
O-glycosyl compound
Dimethoxybenzene
M-dimethoxybenzene
Phenol ether
Styrene
Anisole
Phenoxy compound
Methoxybenzene
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Ether
Polyol
Acetal
Oxacycle
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0240557)

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0240557)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0240557)

Tea

Tea products (HMDB: HMDB0240557)

Fat and oil

Olive oil (HMDB: HMDB0240557)

Fruit

Fruits (HMDB: HMDB0240557)

Vegetable

Vegetables (HMDB: HMDB0240557)

Legumes (HMDB: HMDB0240557)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0240557)

Nut

Nuts (HMDB: HMDB0240557)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0240557)

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	-0.08	ALOGPS
logP	-0.43	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.97	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.98 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	178.674	30932474
DeepCCS	[M-H]-	175.767	30932474
DeepCCS	[M-2H]-	210.496	30932474
DeepCCS	[M+Na]+	185.939	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	5423.2	Standard polar	33892256
Sinapic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3232.3	Standard non polar	33892256
Sinapic acid glucuronide	[H][C@@]1(OC2=C(OC)C=C(C=CC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O	3421.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapic acid glucuronide,1TMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3330.0	Semi standard non polar	33892256
Sinapic acid glucuronide,1TMS,isomer #2	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3307.0	Semi standard non polar	33892256
Sinapic acid glucuronide,1TMS,isomer #3	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3284.3	Semi standard non polar	33892256
Sinapic acid glucuronide,1TMS,isomer #4	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3275.7	Semi standard non polar	33892256
Sinapic acid glucuronide,1TMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3291.5	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3239.7	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #10	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3233.1	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3246.6	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3251.2	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3260.9	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3267.1	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #6	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3251.9	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #7	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3262.0	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #8	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3238.0	Semi standard non polar	33892256
Sinapic acid glucuronide,2TMS,isomer #9	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3254.2	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3212.3	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #10	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3216.3	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3198.9	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3221.9	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3188.4	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #5	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3219.7	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #6	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3198.2	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #7	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3238.1	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #8	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3257.8	Semi standard non polar	33892256
Sinapic acid glucuronide,3TMS,isomer #9	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3232.3	Semi standard non polar	33892256
Sinapic acid glucuronide,4TMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3189.9	Semi standard non polar	33892256
Sinapic acid glucuronide,4TMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3222.9	Semi standard non polar	33892256
Sinapic acid glucuronide,4TMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3190.0	Semi standard non polar	33892256
Sinapic acid glucuronide,4TMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3167.8	Semi standard non polar	33892256
Sinapic acid glucuronide,4TMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3255.3	Semi standard non polar	33892256
Sinapic acid glucuronide,5TMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3209.0	Semi standard non polar	33892256
Sinapic acid glucuronide,1TBDMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3595.1	Semi standard non polar	33892256
Sinapic acid glucuronide,1TBDMS,isomer #2	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3581.3	Semi standard non polar	33892256
Sinapic acid glucuronide,1TBDMS,isomer #3	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3548.0	Semi standard non polar	33892256
Sinapic acid glucuronide,1TBDMS,isomer #4	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3552.8	Semi standard non polar	33892256
Sinapic acid glucuronide,1TBDMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3559.5	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3782.5	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #10	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3735.3	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3767.0	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3772.5	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3787.9	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3774.7	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #6	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3766.4	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #7	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3775.0	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #8	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3736.7	Semi standard non polar	33892256
Sinapic acid glucuronide,2TBDMS,isomer #9	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3746.0	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3959.6	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #10	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3922.0	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3952.1	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3971.1	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3925.8	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #5	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3949.5	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #6	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3934.4	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #7	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3941.2	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #8	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3972.4	Semi standard non polar	33892256
Sinapic acid glucuronide,3TBDMS,isomer #9	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3940.1	Semi standard non polar	33892256
Sinapic acid glucuronide,4TBDMS,isomer #1	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4081.7	Semi standard non polar	33892256
Sinapic acid glucuronide,4TBDMS,isomer #2	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4128.3	Semi standard non polar	33892256
Sinapic acid glucuronide,4TBDMS,isomer #3	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4088.8	Semi standard non polar	33892256
Sinapic acid glucuronide,4TBDMS,isomer #4	COC1=CC(C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4074.7	Semi standard non polar	33892256
Sinapic acid glucuronide,4TBDMS,isomer #5	COC1=CC(C=CC(=O)O)=CC(OC)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4121.1	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 - Sinapic acid glucuronide 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 - Sinapic acid glucuronide 10V, Negative-QTOF	splash10-0002-0119000000-4c563045c3f41efe5251	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid glucuronide 20V, Negative-QTOF	splash10-000i-1509000000-0b3ea53f0974328b5cca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid glucuronide 40V, Negative-QTOF	splash10-056u-6932000000-62f3c161334d5202ee67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid glucuronide 10V, Positive-QTOF	splash10-0a4i-0090000000-4e3526c33da04b88b47e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid glucuronide 20V, Positive-QTOF	splash10-0a4i-0692000000-4fc6e7f761385301a506	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid glucuronide 40V, Positive-QTOF	splash10-05r0-3954000000-90f90cc9ca98a37bdd74	2021-09-25	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

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093755

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91135424

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 Sinapic acid glucuronide (HMDB0240557)

MOL for HMDB0240557 (Sinapic acid glucuronide)

3D MOL for HMDB0240557 (Sinapic acid glucuronide)

3D SDF for HMDB0240557 (Sinapic acid glucuronide)

3D-SDF for HMDB0240557 (Sinapic acid glucuronide)

PDB for HMDB0240557 (Sinapic acid glucuronide)

3D PDB for HMDB0240557 (Sinapic acid glucuronide)

SMILES for HMDB0240557 (Sinapic acid glucuronide)

INCHI for HMDB0240557 (Sinapic acid glucuronide)

Structure for HMDB0240557 (Sinapic acid glucuronide)

3D Structure for HMDB0240557 (Sinapic acid glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra