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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:20:34 UTC

Update Date

2021-09-23 17:20:34 UTC

HMDB ID

HMDB0302379

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-O-Sinapoyl-beta-D-glucose

Description

1-o-sinapoyl-beta-d-glucose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1-o-sinapoyl-beta-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-sinapoyl-beta-d-glucose can be found in a number of food items such as white cabbage, corn, common pea, and cabbage, which makes 1-o-sinapoyl-beta-d-glucose a potential biomarker for the consumption of these food products.

Structure

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

 
  Mrv0541 02241221412D          
 
 27 28  0  0  1  0            999 V2000
   14.7262  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7262  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -13.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -13.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -14.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -15.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7163  -16.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -12.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118  -13.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073  -13.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076  -13.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056  -13.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075  -12.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912  -13.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4693  -13.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7547  -14.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4766  -15.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1911  -14.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0296  -13.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115  -13.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217  -15.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764  -16.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980  -15.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 22 27  1  6  0  0  0
M  END

HMDB0302379
     RDKit          3D
1-O-Sinapoyl-beta-D-glucose
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.4559    1.3673   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.8202   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    0.4277   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.5675   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.1947   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.3199   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.8125   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.9098   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.3744   -2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.4794   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.5341   -0.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2716   -0.7728   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.8302   -0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2628   -2.1146   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -2.1601   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.6644    1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8127   -0.7617    1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.6486    1.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9277    0.5038    2.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.3728    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906    2.3521   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -0.3410    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -0.5032    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.0436    2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -1.4275    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.1085   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373   -0.2785    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    1.6195   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.5916   -4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.2503   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    0.9898   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.0021    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.1473   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.9735   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    0.0620   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0050   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -2.0745   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -1.6740   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.5281    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -1.6734    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    1.3062    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -0.3859    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    1.9691    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.9557   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.6466    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -1.8205    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.1990    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.5071    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -0.0319   -0.5940 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  6
 13 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 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 02241221412D          
 
 27 28  0  0  1  0            999 V2000
   14.7262  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7262  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -14.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -14.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552  -13.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -13.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -13.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -14.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4407  -15.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7163  -16.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8807  -12.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0118  -13.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073  -13.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6076  -13.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056  -13.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6075  -12.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1912  -13.9796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4693  -13.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548  -13.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7547  -14.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4766  -15.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1911  -14.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0296  -13.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3115  -13.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217  -15.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764  -16.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980  -15.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 22 27  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302379

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=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+/t11-,14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
XRKBRPFTFKKHEF-DGDBGZAXSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.3506

> <EXACT_MASS>
386.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14791333013246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-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>
155.14000000000001

> <JCHEM_REFRACTIVITY>
90.39839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-O-sinapoyl-β-D-glucose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302379
     RDKit          3D
1-O-Sinapoyl-beta-D-glucose
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.4559    1.3673   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.8202   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    0.4277   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.5675   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.1947   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.3199   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.8125   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.9098   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.3744   -2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.4794   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.5341   -0.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2716   -0.7728   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.8302   -0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2628   -2.1146   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -2.1601   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.6644    1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8127   -0.7617    1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.6486    1.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9277    0.5038    2.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.3728    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906    2.3521   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -0.3410    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -0.5032    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.0436    2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -1.4275    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.1085   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373   -0.2785    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    1.6195   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.5916   -4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.2503   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    0.9898   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.0021    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.1473   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.9735   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    0.0620   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0050   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -2.0745   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -1.6740   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.5281    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -1.6734    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    1.3062    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -0.3859    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    1.9691    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.9557   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.6466    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -1.8205    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.1990    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.5071    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -0.0319   -0.5940 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  6
 13 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.489 -25.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.489 -26.873   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.823 -27.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.156 -26.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.156 -25.333   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.823 -24.563   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      31.511 -24.551   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      31.511 -27.655   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.823 -29.183   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.470 -29.964   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.511 -23.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.155 -24.563   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.840 -25.322   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.534 -24.568   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.224 -25.325   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      23.534 -23.023   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.890 -26.095   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.543 -25.317   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.209 -26.087   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.209 -27.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.556 -28.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.890 -27.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.855 -25.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.515 -26.077   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.841 -28.417   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      19.556 -29.953   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.210 -28.397   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5   11                                                       
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    1   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   17   27                                                  
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0302379
HETATM    1  C1  UNL     1      -5.456   1.367  -3.553  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.977   0.820  -2.356  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.108   0.428  -1.350  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.744   0.568  -1.509  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.841   0.195  -0.544  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.403   0.320  -0.662  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.799   0.813  -1.723  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.671   0.910  -1.773  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.269   1.374  -2.770  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.401   0.479  -0.696  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.814   0.534  -0.655  1.00  0.00           C  
HETATM   12  O4  UNL     1       3.272  -0.773  -0.640  1.00  0.00           O  
HETATM   13  C9  UNL     1       4.563  -0.830  -0.176  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.263  -2.115  -0.568  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.565  -2.160  -0.092  1.00  0.00           O  
HETATM   16  C11 UNL     1       4.504  -0.664   1.329  1.00  0.00           C  
HETATM   17  O6  UNL     1       5.813  -0.762   1.854  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.870   0.649   1.628  1.00  0.00           C  
HETATM   19  O7  UNL     1       2.928   0.504   2.673  1.00  0.00           O  
HETATM   20  C13 UNL     1       3.299   1.373   0.471  1.00  0.00           C  
HETATM   21  O8  UNL     1       4.191   2.352  -0.014  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.366  -0.341   0.626  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.706  -0.503   0.840  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.179  -1.044   2.028  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.255  -1.427   3.020  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.587  -0.108  -0.173  1.00  0.00           C  
HETATM   27  O10 UNL     1      -6.937  -0.278   0.058  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.266   1.620  -4.261  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.821   0.592  -4.072  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.801   2.250  -3.366  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.395   0.990  -2.439  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.735   0.002   0.149  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.399   1.147  -2.565  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.146   0.974  -1.625  1.00  0.00           H  
HETATM   35  H8  UNL     1       5.095   0.062  -0.566  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.670  -3.005  -0.336  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.347  -2.074  -1.694  1.00  0.00           H  
HETATM   38  H11 UNL     1       7.188  -1.674  -0.722  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.931  -1.528   1.774  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.989  -1.673   2.204  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.672   1.306   2.077  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.525  -0.386   2.682  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.415   1.969   0.848  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.686   2.956  -0.645  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.686  -0.647   1.410  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.747  -1.820   3.918  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.543  -2.199   2.642  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.683  -0.507   3.291  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.651  -0.032  -0.594  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

HMDB0302379
     RDKit          3D
1-O-Sinapoyl-beta-D-glucose
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.4559    1.3673   -3.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.8202   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084    0.4277   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    0.5675   -1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410    0.1947   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.3199   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.8125   -1.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713    0.9098   -1.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    1.3744   -2.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.4794   -0.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.5341   -0.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2716   -0.7728   -0.6404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634   -0.8302   -0.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2628   -2.1146   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652   -2.1601   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -0.6644    1.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8127   -0.7617    1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.6486    1.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9277    0.5038    2.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    1.3728    0.4707 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1906    2.3521   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662   -0.3410    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7060   -0.5032    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1790   -1.0436    2.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550   -1.4275    3.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.1085   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9373   -0.2785    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    1.6195   -4.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    0.5916   -4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.2503   -3.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    0.9898   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    0.0021    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    1.1473   -2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.9735   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    0.0620   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -3.0050   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473   -2.0745   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -1.6740   -0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -1.5281    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9891   -1.6734    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    1.3062    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -0.3859    2.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    1.9691    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    2.9557   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859   -0.6466    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -1.8205    3.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432   -2.1990    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.5071    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -0.0319   -0.5940 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  6
 13 35  1  6
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 18 41  1  1
 19 42  1  0
 20 43  1  1
 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 Stereo Labels

Synonyms

Value	Source
(e)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-pyran-2-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylATE	ChEBI
1-O-(trans-Sinapoyl)-beta-D-glucose	ChEBI
1-O-[(2E)-Sinapoyl]-beta-D-glucopyranose	ChEBI
1-O-[(2E)-Sinapoyl]-beta-D-glucose	ChEBI
1-O-[(e)-Sinapoyl]-beta-D-glucopyranose	ChEBI
1-O-Sinapoyl beta-D-glucoside	ChEBI
(e)-(2S,3R,4S,5S,6R)-TETRAHYDRO-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-pyran-2-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)acrylic acid	Generator
1-O-(trans-Sinapoyl)-b-D-glucose	Generator
1-O-(trans-Sinapoyl)-β-D-glucose	Generator
1-O-[(2E)-Sinapoyl]-b-D-glucopyranose	Generator
1-O-[(2E)-Sinapoyl]-β-D-glucopyranose	Generator
1-O-[(2E)-Sinapoyl]-b-D-glucose	Generator
1-O-[(2E)-Sinapoyl]-β-D-glucose	Generator
1-O-[(e)-Sinapoyl]-b-D-glucopyranose	Generator
1-O-[(e)-Sinapoyl]-β-D-glucopyranose	Generator
1-O-Sinapoyl b-D-glucoside	Generator
1-O-Sinapoyl β-D-glucoside	Generator
1-O-Sinapoyl-b-D-glucose	Generator
1-O-Sinapoyl-β-D-glucose	Generator

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.3506

Monoisotopic Molecular Weight

386.121296924

IUPAC Name

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

Traditional Name

1-O-sinapoyl-β-D-glucose

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=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+/t11-,14-,15+,16-,17+/m1/s1

InChI Key

XRKBRPFTFKKHEF-DGDBGZAXSA-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
Hexose monosaccharide
Cinnamic acid ester
Coumaric acid or derivatives
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Methoxybenzene
Phenoxy compound
Anisole
Styrene
Phenol ether
Fatty acid ester
Alkyl aryl ether
Phenol
Fatty acyl
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:16546 )
cinnamate ester (CHEBI:16546 )
dimethoxybenzene (CHEBI:16546 )
glucosyl hydroxycinnamic acid (CHEBI:16546 )
Sinapate derivatives (C01175 )

Ontology

Not Available

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.18	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	38.15 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
AllCCS	[M+H]+	190.687	32859911
AllCCS	[M+H-H2O]+	187.953	32859911
AllCCS	[M+Na]+	193.93	32859911
AllCCS	[M+NH4]+	193.208	32859911
AllCCS	[M-H]-	186.324	32859911
AllCCS	[M+Na-2H]-	186.724	32859911
AllCCS	[M+HCOO]-	187.301	32859911
DeepCCS	[M+H]+	191.323	30932474
DeepCCS	[M-H]-	189.103	30932474
DeepCCS	[M-2H]-	222.404	30932474
DeepCCS	[M+Na]+	197.236	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-O-Sinapoyl-beta-D-glucose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	Not Available	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-Sinapoyl-beta-D-glucose 10V, Positive-QTOF	splash10-0a6r-0493000000-d181a4379d88ad84ecfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 20V, Positive-QTOF	splash10-0a6r-1791000000-e9bf5fce535a5be499fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 40V, Positive-QTOF	splash10-0a6r-5950000000-41195fd9f40a868a05fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 10V, Negative-QTOF	splash10-0a4i-0192000000-fcd55c080685f91b3b76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 20V, Negative-QTOF	splash10-0c00-3981000000-f3e747b19c399fb181f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 40V, Negative-QTOF	splash10-0abc-9760000000-d21c1975568040eabeea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 10V, Positive-QTOF	splash10-000i-0239000000-c2e1bfdbc31bf38d7b8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 20V, Positive-QTOF	splash10-056r-0941000000-3a828f024d2190232f4e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 40V, Positive-QTOF	splash10-00n0-5981000000-3bd055bfd68f5eebc8d2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 10V, Negative-QTOF	splash10-00dr-0394000000-7393f48c33b217d2ce8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 20V, Negative-QTOF	splash10-0abi-1596000000-0b220c5804537001fece	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Sinapoyl-beta-D-glucose 40V, Negative-QTOF	splash10-0a4j-3894000000-ce7038479c30f0ab37ef	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

16546

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-O-Sinapoyl-beta-D-glucose (HMDB0302379)

MOL for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

3D MOL for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

3D SDF for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

3D-SDF for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

PDB for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

3D PDB for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

SMILES for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

INCHI for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

Structure for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

3D Structure for HMDB0302379 (1-O-Sinapoyl-beta-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra