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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:50:03 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041175

Secondary Accession Numbers

HMDB41175

Metabolite Identification

Common Name

1-O-Sinapoylglucose

Description

1-O-Sinapoylglucose belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. 1-O-Sinapoylglucose has been detected, but not quantified in, a few different foods, such as brassicas, brussel sprouts (Brassica oleracea var. gemmifera), and green vegetables. This could make 1-O-sinapoylglucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-O-Sinapoylglucose.

Structure

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


  Mrv0541 05061312262D          

 27 28  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24  9  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END

HMDB0041175
     RDKit          3D
1-O-Sinapoylglucose
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.6225    1.7053   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.7244   -1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.0894   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.4091   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2038   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0901   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.9792   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.2263   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0848   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.5491   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.8430   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.3467   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -0.0829   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -1.4233   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.8781   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.5169    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.4134    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.7639    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.4010    2.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.3609    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.3363    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.1749    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.4935    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -2.4532    1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -3.1077    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -0.8656   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.1908   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    2.4424   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.2744   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.2162   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.1711   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.4453    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.5320   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.6252   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.6070   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.3170   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.1448   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.7617   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448    0.7585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.1480    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    2.4513    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    3.3028    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.2088    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.0428    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.6619    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.3142    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -3.4769    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -3.9170    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -1.8916    0.4999 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  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 26  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv0541 05061312262D          

 27 28  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  1  1  0  0  0  0
 24  9  1  0  0  0  0
 25  2  1  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041175

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+

> <INCHI_KEY>
XRKBRPFTFKKHEF-ONEGZZNKSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.3506

> <EXACT_MASS>
386.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21066796920764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.517556353

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19621617510204

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287858926698199

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
90.3984

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041175
     RDKit          3D
1-O-Sinapoylglucose
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.6225    1.7053   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.7244   -1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.0894   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.4091   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2038   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0901   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.9792   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.2263   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0848   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.5491   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.8430   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.3467   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -0.0829   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -1.4233   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.8781   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.5169    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.4134    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.7639    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.4010    2.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.3609    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.3363    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.1749    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.4935    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -2.4532    1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -3.1077    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -0.8656   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.1908   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    2.4424   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.2744   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.2162   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.1711   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.4453    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.5320   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.6252   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.6070   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.3170   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.1448   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.7617   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448    0.7585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.1480    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    2.4513    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    3.3028    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.2088    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.0428    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.6619    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.3142    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -3.4769    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -3.9170    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -1.8916    0.4999 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  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 26  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    4    8                                                       
CONECT    4    3   12                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   18                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5   13   24                                                  
CONECT   10    6   13   25                                                  
CONECT   11    7   14   26                                                  
CONECT   12    4   19   27                                                  
CONECT   13    9   10   20                                                  
CONECT   14   11   15   21                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   26   27                                                  
CONECT   18    7                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24    1    9                                                       
CONECT   25    2   10                                                       
CONECT   26   11   17                                                       
CONECT   27   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0041175
HETATM    1  C1  UNL     1       5.622   1.705  -2.757  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.129   0.724  -1.873  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.230   0.089  -1.032  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.866   0.409  -1.056  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.956  -0.204  -0.234  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.525   0.090  -0.217  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.940   0.979  -0.990  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.494   1.226  -0.925  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.013   2.085  -1.682  1.00  0.00           O  
HETATM   10  O3  UNL     1      -1.334   0.549  -0.054  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.712   0.843  -0.049  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.395  -0.347  -0.273  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.729  -0.083  -0.499  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.386  -1.423  -0.851  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.723  -1.878  -2.000  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.405   0.517   0.728  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.365  -0.413   1.774  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.647   1.764   1.103  1.00  0.00           C  
HETATM   19  O7  UNL     1      -5.161   2.401   2.208  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.180   1.361   1.306  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.191   0.336   2.253  1.00  0.00           O  
HETATM   22  C14 UNL     1       3.448  -1.175   0.643  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.798  -1.494   0.669  1.00  0.00           C  
HETATM   24  O9  UNL     1       5.306  -2.453   1.530  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.397  -3.108   2.394  1.00  0.00           C  
HETATM   26  C17 UNL     1       5.693  -0.866  -0.165  1.00  0.00           C  
HETATM   27  O10 UNL     1       7.033  -1.191  -0.130  1.00  0.00           O  
HETATM   28  H1  UNL     1       5.067   2.442  -2.157  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.025   1.274  -3.584  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.517   2.216  -3.202  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.516   1.171  -1.752  1.00  0.00           H  
HETATM   32  H5  UNL     1       0.856  -0.445   0.473  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.544   1.532  -1.684  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.971   1.625  -0.785  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.913   0.607  -1.349  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.457  -1.317  -1.054  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.170  -2.145  -0.012  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.304  -2.762  -1.859  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.445   0.759   0.421  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.010  -0.148   2.481  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.665   2.451   0.239  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.523   3.303   1.957  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.556   2.209   1.588  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.268   0.043   2.488  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.750  -1.662   1.290  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.994  -2.314   3.082  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.519  -3.477   1.818  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.884  -3.917   2.975  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.400  -1.892   0.500  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   22   22
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   20   34
CONECT   12   13
CONECT   13   14   16   35
CONECT   14   15   36   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   20   41
CONECT   19   42
CONECT   20   21   43
CONECT   21   44
CONECT   22   23   45
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   46   47   48
CONECT   26   27
CONECT   27   49
END

HMDB0041175
     RDKit          3D
1-O-Sinapoylglucose
 49 50  0  0  0  0  0  0  0  0999 V2000
    5.6225    1.7053   -2.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    0.7244   -1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.0894   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.4091   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -0.2038   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    0.0901   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.9792   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.2263   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    2.0848   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.5491   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.8430   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.3467   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7294   -0.0829   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -1.4233   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7228   -1.8781   -1.9997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4053    0.5169    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.4134    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.7639    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.4010    2.2079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800    1.3609    1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    0.3363    2.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -1.1749    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -1.4935    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -2.4532    1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -3.1077    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -0.8656   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.1908   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    2.4424   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    1.2744   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.2162   -3.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    1.1711   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.4453    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.5320   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713    1.6252   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    0.6070   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -1.3170   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698   -2.1448   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -2.7617   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448    0.7585    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095   -0.1480    2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645    2.4513    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    3.3028    1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563    2.2088    1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680    0.0428    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.6619    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.3142    3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5192   -3.4769    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -3.9170    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -1.8916    0.4999 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  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  5 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 26  3  1  0
 20 11  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.3506

Monoisotopic Molecular Weight

386.121296924

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+

InChI Key

XRKBRPFTFKKHEF-ONEGZZNKSA-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
Coumaric acid or derivatives
Cinnamic acid ester
Monosaccharide sulfate
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041175)
Cytoplasm (HMDB: HMDB0041175)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041175)

Source

Exogenous

Exogenous (HMDB: HMDB0041175)

Food

Food (HMDB: HMDB0041175)

Vegetable

Cabbage

Brussel sprouts (FooDB: FOOD00032)

Brassica

Brassicas (FooDB: FOOD00857)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041175)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041175)

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	3.47 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-0.52	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.4 m³·mol⁻¹	ChemAxon
Polarizability	38.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	184.503	30932474
DeepCCS	[M-H]-	181.987	30932474
DeepCCS	[M-2H]-	216.437	30932474
DeepCCS	[M+Na]+	191.999	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.3	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.	3.92 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.84 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	138.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1476.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.1 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	316.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	373.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	682.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	229.5 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	966.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	429.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	298.8 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	111.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Sinapoylglucose	COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5380.5	Standard polar	33892256
1-O-Sinapoylglucose	COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	3294.6	Standard non polar	33892256
1-O-Sinapoylglucose	COC1=CC(\C=C\C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	3491.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-O-Sinapoylglucose,1TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	3380.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	3353.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	3351.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	3368.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	3360.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	3311.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3283.0	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	3312.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	3315.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	3264.6	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	3276.9	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	3292.9	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	3259.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	3303.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	3269.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	3263.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3231.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	3294.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	3211.9	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	3265.9	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	3219.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3213.6	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	3259.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	3228.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3232.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	3269.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	3218.5	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3248.5	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3202.0	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3195.3	Semi standard non polar	33892256
1-O-Sinapoylglucose,5TMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	3233.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	3649.0	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	3657.6	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	3641.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3676.0	Semi standard non polar	33892256
1-O-Sinapoylglucose,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3630.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	3812.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3799.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	3804.9	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3812.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3752.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	3814.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3820.5	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3791.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3834.7	Semi standard non polar	33892256
1-O-Sinapoylglucose,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3793.5	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	3977.3	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #10	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3966.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4000.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3936.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3969.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3952.4	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #6	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3927.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	3979.2	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #8	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3963.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,3TBDMS,isomer #9	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	3964.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4168.8	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4131.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TBDMS,isomer #3	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4167.5	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TBDMS,isomer #4	COC1=CC(/C=C/C(=O)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4122.1	Semi standard non polar	33892256
1-O-Sinapoylglucose,4TBDMS,isomer #5	COC1=CC(/C=C/C(=O)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	4109.6	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 - 1-O-Sinapoylglucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9525000000-a9b3f78be9de57cc9ca2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Sinapoylglucose GC-MS (4 TMS) - 70eV, Positive	splash10-0bt9-2241129000-f37bb98e9e2ae1fcf1d0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Sinapoylglucose 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 - 1-O-Sinapoylglucose 10V, Positive-QTOF	splash10-0cg0-0694000000-0606e9b0340d1d5a5bbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 20V, Positive-QTOF	splash10-05r1-1951000000-e1c077aaf346adb6a683	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 40V, Positive-QTOF	splash10-05r0-5920000000-e91550dbb840ce501d26	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 10V, Negative-QTOF	splash10-0a4i-0192000000-8c94299e76a560761b15	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 20V, Negative-QTOF	splash10-074i-3971000000-77e1e23e6a72e00cac34	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 40V, Negative-QTOF	splash10-0596-9870000000-1aad1f182dc84b54adc5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 10V, Negative-QTOF	splash10-00dr-0394000000-7393f48c33b217d2ce8f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 20V, Negative-QTOF	splash10-0abi-1596000000-0b220c5804537001fece	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 40V, Negative-QTOF	splash10-0a4j-3894000000-ce7038479c30f0ab37ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 10V, Positive-QTOF	splash10-000i-0239000000-c2e1bfdbc31bf38d7b8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 20V, Positive-QTOF	splash10-056r-0941000000-3a828f024d2190232f4e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoylglucose 40V, Positive-QTOF	splash10-00n0-5981000000-3bd055bfd68f5eebc8d2	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021066

KNApSAcK ID

Not Available

Chemspider ID

24785464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6168296

PDB ID

Not Available

ChEBI ID

168021

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-O-Sinapoylglucose (HMDB0041175)

MOL for HMDB0041175 (1-O-Sinapoylglucose)

3D MOL for HMDB0041175 (1-O-Sinapoylglucose)

3D SDF for HMDB0041175 (1-O-Sinapoylglucose)

3D-SDF for HMDB0041175 (1-O-Sinapoylglucose)

PDB for HMDB0041175 (1-O-Sinapoylglucose)

3D PDB for HMDB0041175 (1-O-Sinapoylglucose)

SMILES for HMDB0041175 (1-O-Sinapoylglucose)

INCHI for HMDB0041175 (1-O-Sinapoylglucose)

Structure for HMDB0041175 (1-O-Sinapoylglucose)

3D Structure for HMDB0041175 (1-O-Sinapoylglucose)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra