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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2019-07-16 18:02:29 UTC

Update Date

2022-03-07 03:18:16 UTC

HMDB ID

HMDB0240383

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sinapic acid 4-O-glucuronide

Description

Sinapic acid 4-O-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 4-O-glucuronide.

Structure

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


  Mrv1652307161920022D          

 28 29  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810000.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9997.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9997.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810001.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.584410001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.013310001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.869910000.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2989 9997.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.298910001.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8699 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.2989 9998.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5844 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5844 9999.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.298910000.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 26 18  1  6  0  0  0
 24 19  1  6  0  0  0
 27 20  1  1  0  0  0
 25 21  1  1  0  0  0
 23 28  1  1  0  0  0
 27 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
  7 28  1  0  0  0  0
M  END

HMDB0240383
     RDKit          3D
Sinapic acid 4-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.1190   -2.1741   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.8625   -2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.2603   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.9669   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.3627   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.0989   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.4660    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    0.7057    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    0.3750   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    1.2952    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.0620    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3305    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0011    2.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.6112    3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.9272    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.1925    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2499    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5247    0.0317    1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.0917    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3912    1.1258    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.2623    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    2.1006    2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.0534   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264    1.9026   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.3739   -0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9210   -1.1638    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8758   -0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3766   -0.5579   -2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.2596   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -2.9027   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -2.6304   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.2270   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.3831   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.7456    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    2.2593    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.4053    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.0667    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.7297    4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.5544    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.6391   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.0334    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.7142    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    1.3694   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    2.7250   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.3700   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -1.5695    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -1.9802   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.3478   -2.8561 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  0
  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  6
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END


  Mrv1652307161920022D          

 28 29  0  0  0  0            999 V2000
10000.014610000.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7294 9999.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.014610001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.156710000.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9998.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8713 9999.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3002 9999.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.585610000.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810000.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1567 9997.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4423 9997.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.727810001.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.584410001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.013310001.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.869910000.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2989 9997.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.298910001.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8699 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0133 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.2989 9998.7609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.5844 9999.1734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.5844 9999.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.298910000.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.7278 9998.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 26 18  1  6  0  0  0
 24 19  1  6  0  0  0
 27 20  1  1  0  0  0
 25 21  1  1  0  0  0
 23 28  1  1  0  0  0
 27 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240383

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=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)/b4-3+/t11-,12-,13+,15-,17+/m0/s1

> <INCHI_KEY>
SVMPWPWAQOHKHG-OGUZRXNMSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.336

> <EXACT_MASS>
400.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65873333274988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(1E)-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>
3.609631494338672

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9178933288591273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868291994842064

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
89.97899999999998

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240383
     RDKit          3D
Sinapic acid 4-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.1190   -2.1741   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.8625   -2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.2603   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.9669   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.3627   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.0989   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.4660    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    0.7057    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    0.3750   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    1.2952    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.0620    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3305    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0011    2.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.6112    3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.9272    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.1925    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2499    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5247    0.0317    1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.0917    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3912    1.1258    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.2623    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    2.1006    2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.0534   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264    1.9026   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.3739   -0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9210   -1.1638    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8758   -0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3766   -0.5579   -2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.2596   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -2.9027   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -2.6304   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.2270   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.3831   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.7456    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    2.2593    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.4053    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.0667    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.7297    4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.5544    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.6391   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.0334    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.7142    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    1.3694   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    2.7250   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.3700   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -1.5695    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -1.9802   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.3478   -2.8561 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  0
  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  6
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

HEADER    PROTEIN                                 16-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JUL-19         0                                  
HETATM    1  C   UNK     0    8666.6948667.435   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.0288666.666   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8666.6948668.974   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8662.6938666.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8661.3598667.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.0268666.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8660.0268665.124   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3598664.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.6938665.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.3608666.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.0268667.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8658.6928667.434   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8661.3598662.814   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8660.0268662.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8658.6928668.974   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8654.6918669.743   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    8657.3588669.743   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8653.3578667.433   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0    8656.0258662.813   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8656.0258668.974   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8653.3578664.354   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8657.3588666.663   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8657.3588665.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8656.0258664.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8654.6918665.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8654.6918666.663   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8656.0258667.433   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0    8658.6928664.354   0.000  0.00  0.00           O+0
CONECT    1    2    3   10                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    5    9   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    4                                                       
CONECT   10    1   11                                                       
CONECT   11   10    4                                                       
CONECT   12    6   15                                                       
CONECT   13    8   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   20                                                            
CONECT   17   20                                                            
CONECT   18   26                                                            
CONECT   19   24                                                            
CONECT   20   16   17   27                                                  
CONECT   21   25                                                            
CONECT   22   27   23                                                       
CONECT   23   28   22   24                                                  
CONECT   24   19   23   25                                                  
CONECT   25   21   24   26                                                  
CONECT   26   18   25   27                                                  
CONECT   27   20   22   26                                                  
CONECT   28   23    7                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0240383
HETATM    1  C1  UNL     1       1.119  -2.174  -3.270  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.424  -1.863  -2.077  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.124  -1.260  -1.039  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.457  -0.967  -1.150  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.211  -0.363  -0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.601  -0.099  -0.360  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.362   0.466   0.549  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.770   0.706   0.261  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.263   0.375  -0.855  1.00  0.00           O  
HETATM   10  O3  UNL     1       7.631   1.295   1.167  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.544  -0.062   1.008  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.189  -0.330   1.194  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.554  -0.001   2.395  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.314   0.611   3.420  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.516  -0.927   0.153  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.830  -1.193   0.340  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.857  -0.250   0.007  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.525   0.032   1.184  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.417   1.092   1.051  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.391   1.126   2.172  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.354   0.262   3.102  1.00  0.00           O  
HETATM   22  O8  UNL     1      -5.350   2.101   2.215  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.162   1.053  -0.252  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.626   1.903  -1.206  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.215  -0.374  -0.759  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.921  -1.164   0.136  1.00  0.00           O  
HETATM   27  C17 UNL     1      -2.803  -0.876  -0.966  1.00  0.00           C  
HETATM   28  O11 UNL     1      -2.377  -0.558  -2.255  1.00  0.00           O  
HETATM   29  H1  UNL     1       1.579  -1.260  -3.730  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.934  -2.903  -3.107  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.425  -2.630  -4.011  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.944  -1.227  -2.089  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.047  -0.383  -1.332  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.948   0.746   1.490  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.604   2.259   1.427  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.030   0.405   1.849  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.185  -0.067   3.645  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.736   0.730   4.345  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.763   1.554   3.054  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.328   0.639  -0.402  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.820   2.033   1.133  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.523   2.714   3.001  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.206   1.369  -0.063  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.160   2.725  -1.324  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.749  -0.370  -1.734  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.363  -1.570   0.839  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.811  -1.980  -0.805  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.487  -1.348  -2.856  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

HMDB0240383
     RDKit          3D
Sinapic acid 4-O-glucuronide
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.1190   -2.1741   -3.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -1.8625   -2.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241   -1.2603   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.9669   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.3627   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.0989   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619    0.4660    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7696    0.7057    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    0.3750   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311    1.2952    1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444   -0.0620    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.3305    1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.0011    2.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    0.6112    3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5160   -0.9272    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -1.1925    0.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2499    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5247    0.0317    1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4170    1.0917    1.0508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3912    1.1258    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.2623    3.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    2.1006    2.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    1.0534   -0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6264    1.9026   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.3739   -0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9210   -1.1638    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.8758   -0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3766   -0.5579   -2.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -1.2596   -3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -2.9027   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -2.6304   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -1.2270   -2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.3831   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.7456    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6044    2.2593    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.4053    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.0667    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.7297    4.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628    1.5544    3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279    0.6391   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.0334    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5230    2.7142    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    1.3694   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1596    2.7250   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485   -0.3700   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632   -1.5695    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -1.9802   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -1.3478   -2.8561 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  0
  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  6
 26 46  1  0
 27 47  1  6
 28 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sinapate 4-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2,6-dimethoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
(2E)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid glucuronide	HMDB
(e)-3,5-Dimethoxy-4-hydroxycinnamic acid glucuronide	HMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)acrylic acid glucuronide	HMDB
(e)-Sinapic acid glucuronide	HMDB
3,5-Dimethoxy-4-hydroxy-trans-cinnamic acid glucuronide	HMDB
3,5-Dimethoxy-4-hydroxycinnamic acid glucuronide	HMDB
3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid glucuronide	HMDB
4-Hydroxy-3,5-dimethoxycinnamic acid glucuronide	HMDB
e-Sinapinic acid glucuronide	HMDB
Sinapic acid glucuronide	HMDB
Sinapic acid-4'-O-glucuronide	HMDB
Sinapic acid-4-O-glucuronide	HMDB
Sinapic acid-4’-O-glucuronide	HMDB
Sinapinic acid glucuronide	HMDB
Synapitic acid glucuronide	HMDB
trans-4-Hydroxy-3,5-dimethoxycinnamic acid glucuronide	HMDB
trans-Sinapic acid glucuronide	HMDB
trans-Sinapinic acid glucuronide	HMDB

Chemical Formula

C₁₇H₂₀O₁₁

Average Molecular Weight

400.336

Monoisotopic Molecular Weight

400.100561464

IUPAC Name

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

CAS Registry Number

233604-90-5

SMILES

COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=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)/b4-3+/t11-,12-,13+,15-,17+/m0/s1

InChI Key

SVMPWPWAQOHKHG-OGUZRXNMSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240383)

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)	2.92	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	37.66 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]+	179.992	30932474
DeepCCS	[M-H]-	177.596	30932474
DeepCCS	[M-2H]-	210.479	30932474
DeepCCS	[M+Na]+	186.1	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.8 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8387 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1246.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	221.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	83.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	282.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	320.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	522.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	664.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	267.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	998.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	238.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	506.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	311.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	161.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapic acid 4-O-glucuronide	COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	5423.3	Standard polar	33892256
Sinapic acid 4-O-glucuronide	COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3232.3	Standard non polar	33892256
Sinapic acid 4-O-glucuronide	COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O	3421.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapic acid 4-O-glucuronide,1TMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #10	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #6	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #7	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #8	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TMS,isomer #9	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #10	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #6	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #7	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #8	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TMS,isomer #9	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,5TMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TBDMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TBDMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TBDMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TBDMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,1TBDMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #10	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #6	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #7	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #8	COC1=CC(/C=C/C(=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 4-O-glucuronide,2TBDMS,isomer #9	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #10	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #6	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #7	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #8	COC1=CC(/C=C/C(=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 4-O-glucuronide,3TBDMS,isomer #9	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TBDMS,isomer #1	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TBDMS,isomer #2	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TBDMS,isomer #3	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TBDMS,isomer #4	COC1=CC(/C=C/C(=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 4-O-glucuronide,4TBDMS,isomer #5	COC1=CC(/C=C/C(=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 4-O-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 4-O-glucuronide 10V, Positive-QTOF	splash10-0a4i-0094000000-d7207bfb8828f3993bf0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 20V, Positive-QTOF	splash10-067i-0419000000-4f874ee6a52657c1364b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 40V, Positive-QTOF	splash10-03gi-2922000000-d915700f4867d6489e0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 10V, Negative-QTOF	splash10-0002-0009000000-93cfa093f16213b95507	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 20V, Negative-QTOF	splash10-000i-0209000000-e60a6aac0d871e4fcaad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapic acid 4-O-glucuronide 40V, Negative-QTOF	splash10-052b-8739000000-65f4949e3535634406dc	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156960854

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

Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]

Showing metabocard for Sinapic acid 4-O-glucuronide (HMDB0240383)

MOL for HMDB0240383 (Sinapic acid 4-O-glucuronide)

3D MOL for HMDB0240383 (Sinapic acid 4-O-glucuronide)

3D SDF for HMDB0240383 (Sinapic acid 4-O-glucuronide)

3D-SDF for HMDB0240383 (Sinapic acid 4-O-glucuronide)

PDB for HMDB0240383 (Sinapic acid 4-O-glucuronide)

3D PDB for HMDB0240383 (Sinapic acid 4-O-glucuronide)

SMILES for HMDB0240383 (Sinapic acid 4-O-glucuronide)

INCHI for HMDB0240383 (Sinapic acid 4-O-glucuronide)

Structure for HMDB0240383 (Sinapic acid 4-O-glucuronide)

3D Structure for HMDB0240383 (Sinapic acid 4-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra