Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:20:03 UTC

Update Date

2021-09-14 14:58:04 UTC

HMDB ID

HMDB0060019

Secondary Accession Numbers

HMDB60019

Metabolite Identification

Common Name

Sinapinic acid-O-glucuronide isomer

Description

Sinapinic acid-O-glucuronide isomer belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Sinapinic acid-O-glucuronide isomer is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

Sinapinic acid
  Mrv1652304062013152D          

 28 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  9  1  1  0  0  0
 19 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0060019
     RDKit          3D
Sinapinic acid-O-glucuronide isomer
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.5781    3.7736    4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    3.8029    3.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    3.1019    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.3780    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.6738    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.9129    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7587    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.0156    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -0.0565    1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.6618   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.3787   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2943   -1.0437   -1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.9387   -2.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5491   -2.8043   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -3.7044   -3.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -2.6078   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -2.9070   -1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158   -2.2092   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.7103   -0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3310   -4.7201   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -2.8647   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0466   -3.0767    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.7722   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.4584    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.5503   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    2.6134   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    3.1709    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    3.9056    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    4.5675    4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.9783    5.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.7825    4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.3523    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.4426   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.2129    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -1.1146    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.4479   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.2087   -4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -3.5818   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -2.2103   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -4.2087    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -5.6213   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -3.1739   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -4.0377    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.2245   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.6336   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645    3.0639   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    3.2361   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    3.9066    0.7599 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  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
 11 35  1  1
 13 36  1  6
 16 37  1  0
 17 38  1  6
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 28 48  1  0
M  END

Sinapinic acid
  Mrv1652304062013152D          

 28 29  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  2  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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17  9  1  1  0  0  0
 19 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  6  0  0  0
 18 25  1  1  0  0  0
 19 26  1  6  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060019

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
YAIVMBWMHPRYKU-VKAIBYOUSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.3341

> <EXACT_MASS>
400.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37584970987436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.19728181500000008

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.287879354273008

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1420615446523024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
90.26580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060019
     RDKit          3D
Sinapinic acid-O-glucuronide isomer
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.5781    3.7736    4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    3.8029    3.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    3.1019    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.3780    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.6738    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.9129    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7587    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.0156    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -0.0565    1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.6618   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.3787   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2943   -1.0437   -1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.9387   -2.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5491   -2.8043   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -3.7044   -3.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -2.6078   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -2.9070   -1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158   -2.2092   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.7103   -0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3310   -4.7201   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -2.8647   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0466   -3.0767    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.7722   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.4584    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.5503   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    2.6134   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    3.1709    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    3.9056    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    4.5675    4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.9783    5.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.7825    4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.3523    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.4426   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.2129    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -1.1146    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.4479   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.2087   -4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -3.5818   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -2.2103   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -4.2087    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -5.6213   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -3.1739   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -4.0377    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.2245   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.6336   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645    3.0639   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    3.2361   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    3.9066    0.7599 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  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
 11 35  1  1
 13 36  1  6
 16 37  1  0
 17 38  1  6
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Sinapinic acid                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   17                                                       
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12    3   16                                                  
CONECT   16   15                                                            
CONECT   17    9   19   20                                                  
CONECT   18   19   22   25                                                  
CONECT   19   17   18   26                                                  
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   18   24                                                  
CONECT   23   21   27   28                                                  
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0060019
HETATM    1  C1  UNL     1      -2.578   3.774   4.403  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.560   3.803   3.376  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.363   3.102   2.173  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.194   2.378   1.950  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.996   1.674   0.746  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.799   0.913   0.470  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.187   0.759   1.307  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.398   0.016   1.095  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.329  -0.056   1.946  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.588  -0.662  -0.116  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.796  -1.379  -0.355  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.294  -1.044  -1.577  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.211  -1.939  -2.068  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.549  -2.804  -3.110  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.250  -3.704  -3.669  1.00  0.00           O  
HETATM   16  O6  UNL     1       2.247  -2.608  -3.411  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.779  -2.907  -1.054  1.00  0.00           C  
HETATM   18  O7  UNL     1       5.416  -2.209  -0.058  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.662  -3.710  -0.458  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.331  -4.720  -1.378  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.448  -2.865  -0.242  1.00  0.00           C  
HETATM   22  O9  UNL     1       2.047  -3.077   1.096  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.036   1.772  -0.136  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.206   2.458   0.025  1.00  0.00           C  
HETATM   25  O10 UNL     1      -5.206   2.550  -0.813  1.00  0.00           O  
HETATM   26  C16 UNL     1      -6.150   2.613  -1.650  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.375   3.171   1.260  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.532   3.906   1.513  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.814   4.567   4.319  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.167   3.978   5.346  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.142   2.783   4.518  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.437   2.352   2.691  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.732   0.443  -0.512  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.102   1.213   2.310  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.474  -1.115   0.520  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.043  -1.448  -2.628  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.855  -2.209  -4.259  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.514  -3.582  -1.600  1.00  0.00           H  
HETATM   39  H11 UNL     1       6.395  -2.210  -0.090  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.998  -4.209   0.501  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.522  -5.621  -1.032  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.590  -3.174  -0.844  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.091  -4.038   1.302  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.915   1.224  -1.095  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.555   1.634  -2.091  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.164   3.064  -1.291  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.974   3.236  -2.612  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.221   3.907   0.760  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   23   23
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   21   35
CONECT   12   13
CONECT   13   14   17   36
CONECT   14   15   15   16
CONECT   16   37
CONECT   17   18   19   38
CONECT   18   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   45   46   47
CONECT   27   28
CONECT   28   48
END

HMDB0060019
     RDKit          3D
Sinapinic acid-O-glucuronide isomer
 48 49  0  0  0  0  0  0  0  0999 V2000
   -2.5781    3.7736    4.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    3.8029    3.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    3.1019    2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.3780    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.6738    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.9129    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    0.7587    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.0156    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -0.0565    1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -0.6618   -0.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -1.3787   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2943   -1.0437   -1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.9387   -2.0679 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5491   -2.8043   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -3.7044   -3.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -2.6078   -3.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -2.9070   -1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4158   -2.2092   -0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.7103   -0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3310   -4.7201   -1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -2.8647   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0466   -3.0767    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.7722   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2056    2.4584    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    2.5503   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1497    2.6134   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    3.1709    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    3.9056    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    4.5675    4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    3.9783    5.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    2.7825    4.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.3523    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    0.4426   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    1.2129    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743   -1.1146    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.4479   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.2087   -4.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -3.5818   -1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954   -2.2103   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -4.2087    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -5.6213   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -3.1739   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -4.0377    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    1.2245   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.6336   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1645    3.0639   -1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    3.2361   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    3.9066    0.7599 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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  3  1  0
 21 11  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
 11 35  1  1
 13 36  1  6
 16 37  1  0
 17 38  1  6
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sinapinate-O-glucuronide isomer	Generator
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₀O₁₁

Average Molecular Weight

400.3341

Monoisotopic Molecular Weight

400.100561482

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1

InChI Key

YAIVMBWMHPRYKU-VKAIBYOUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
Fatty acid ester
Phenol
Beta-hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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 (HMDB: HMDB0060019)

Organ

Liver (HMDB: HMDB0060019)
Kidney (HMDB: HMDB0060019)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0060019)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	3.41 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.2	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.27 m³·mol⁻¹	ChemAxon
Polarizability	38.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.899	30932474
DeepCCS	[M-H]-	186.9	30932474
DeepCCS	[M-2H]-	220.14	30932474
DeepCCS	[M+Na]+	194.684	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.6	32859911

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.	4.11 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1436 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1535.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	82.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.5 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	324.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	446.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	703.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	283.8 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	1063.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	437.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	280.7 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	139.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapinic acid-O-glucuronide isomer	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O	5532.4	Standard polar	33892256
Sinapinic acid-O-glucuronide isomer	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O	3267.3	Standard non polar	33892256
Sinapinic acid-O-glucuronide isomer	COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O	3515.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapinic acid-O-glucuronide isomer,1TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3277.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3268.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3293.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	3272.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3286.7	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3218.8	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3208.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3204.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3223.2	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3221.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	3198.7	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3219.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3214.0	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3215.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3228.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O	3193.7	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3205.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3215.6	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3204.7	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3178.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3178.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3199.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	3191.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	3192.2	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3186.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C)=CC(OC)=C1O	3240.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O[Si](C)(C)C	3201.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3239.6	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3191.0	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3209.7	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,5TMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3245.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	3534.9	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O	3532.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3556.8	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	3547.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3545.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O	3737.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3735.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O	3698.8	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3721.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3724.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O	3713.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3722.0	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3720.5	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3738.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3737.6	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O	3906.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3927.4	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3944.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3920.0	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3890.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3896.3	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3917.4	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3916.2	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3913.4	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3911.2	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4116.1	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4066.8	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4108.0	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4062.6	Semi standard non polar	33892256
Sinapinic acid-O-glucuronide isomer,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4080.7	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 - Sinapinic acid-O-glucuronide isomer GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9234000000-12823e1771d18fe11454	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapinic acid-O-glucuronide isomer GC-MS (4 TMS) - 70eV, Positive	splash10-00di-3141129000-09c8b26505fdc2f1d7a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapinic acid-O-glucuronide isomer 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 - Sinapinic acid-O-glucuronide isomer 10V, Positive-QTOF	splash10-056r-0492100000-9fdc4752a8bef6fe8fad	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 20V, Positive-QTOF	splash10-056r-0791000000-4a8e7ec1888f7333443d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 40V, Positive-QTOF	splash10-056r-3940000000-699cb959a167d58d6266	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 10V, Negative-QTOF	splash10-0a4i-1193000000-409677c5a37121f2b0aa	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 20V, Negative-QTOF	splash10-0adi-3972000000-9c9c8bf5ea19b610441d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 40V, Negative-QTOF	splash10-0ac0-7960000000-45a3caf04cc9363d3170	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 10V, Positive-QTOF	splash10-0pc0-0249300000-507b919c44e4cde03c92	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 20V, Positive-QTOF	splash10-056r-0951000000-75f62fd02e2f3a87f5c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 40V, Positive-QTOF	splash10-002r-2963000000-290947eaacd9c7ebbe6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 10V, Negative-QTOF	splash10-00dj-0295000000-eb7abc4704e9c4403f1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 20V, Negative-QTOF	splash10-0a4i-3963000000-1ecc7bf05f71c2376328	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapinic acid-O-glucuronide isomer 40V, Negative-QTOF	splash10-08gu-5579000000-75b84d3ca2f5fb88b0bf	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	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

124202107

PDB ID

Not Available

ChEBI ID

89614

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for Sinapinic acid-O-glucuronide isomer (HMDB0060019)

MOL for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

3D MOL for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

3D SDF for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

3D-SDF for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

PDB for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

3D PDB for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

SMILES for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

INCHI for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

Structure for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

3D Structure for HMDB0060019 (Sinapinic acid-O-glucuronide isomer)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra