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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:27:12 UTC

Update Date

2021-09-24 04:27:12 UTC

HMDB ID

HMDB0303764

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4'-O-Glucopyranosylsinapic acid

Description

4'-o-glucopyranosylsinapic acid is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4'-o-glucopyranosylsinapic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 4'-o-glucopyranosylsinapic acid can be found in a number of food items such as green bell pepper, red bell pepper, italian sweet red pepper, and yellow bell pepper, which makes 4'-o-glucopyranosylsinapic acid a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241209092D          

 27 28  0  0  0  0            999 V2000
   -0.7137    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4126    0.0000 O   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
    0.7150    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.2375    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
   -0.7137   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0303764
     RDKit          3D
4'-O-Glucopyranosylsinapic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.9943    2.4814   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.3708   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4592   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.6558   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2038   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -0.0515   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    0.9469   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    1.0719   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.2383    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.1406   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2930    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.4702    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.5567    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.4498    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.6145   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.8688   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -0.4011    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    0.4315   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.1386    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    2.2179    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    3.1198    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.2218    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624    0.3747    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -1.2406    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.7670   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.5160    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.6911    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.0537   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.1321   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    3.1630   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    1.5077   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.7647    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    1.6779   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    3.0583   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.9779    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.7766    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -4.3353    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -2.8695    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2029    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.6894   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.8081    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.7828    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.3187    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    0.5261    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.3392    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.8013    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -2.7473   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.6422    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.4118    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv0541 02241209092D          

 27 28  0  0  0  0            999 V2000
   -0.7137    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.4126    0.0000 O   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
    0.7150    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.2375    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
   -0.7137   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.2375    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303764

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
KKLWTTVTWMTNBP-ONEGZZNKSA-N

> <FORMULA>
C17H22O10

> <MOLECULAR_WEIGHT>
386.3506

> <EXACT_MASS>
386.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.54146782923897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-0.7508896863333334

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199887077962922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4645079828135703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092366207709

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
90.11159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303764
     RDKit          3D
4'-O-Glucopyranosylsinapic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.9943    2.4814   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.3708   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4592   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.6558   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2038   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -0.0515   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    0.9469   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    1.0719   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.2383    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.1406   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2930    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.4702    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.5567    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.4498    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.6145   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.8688   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -0.4011    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    0.4315   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.1386    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    2.2179    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    3.1198    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.2218    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624    0.3747    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -1.2406    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.7670   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.5160    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.6911    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.0537   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.1321   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    3.1630   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    1.5077   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.7647    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    1.6779   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    3.0583   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.9779    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.7766    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -4.3353    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -2.8695    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2029    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.6894   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.8081    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.7828    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.3187    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    0.5261    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.3392    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.8013    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -2.7473   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.6422    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.4118    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.332   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.332   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.332  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.999  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.999  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.336   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.336   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.335  -3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.999   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.999   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.333   3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.333   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.333  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19                                                       
CONECT   19   18                                                            
CONECT   20   10   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   21   24   26                                                  
CONECT   26   11   25   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0303764
HETATM    1  C1  UNL     1       0.994   2.481  -2.599  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.353   1.371  -2.002  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.072   0.459  -1.220  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.444   0.656  -1.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.201  -0.204  -0.276  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.633  -0.052  -0.044  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.316   0.947  -0.556  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.772   1.072  -0.299  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.353   0.238   0.398  1.00  0.00           O  
HETATM   10  O3  UNL     1       7.442   2.141  -0.862  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.546  -1.293   0.304  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.207  -1.470   0.110  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.550  -2.557   0.687  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.315  -3.450   1.467  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.433  -0.614  -0.647  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.894  -0.869  -0.786  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.922  -0.401   0.054  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.737   0.432  -0.704  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.647   1.139   0.042  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.005   2.218   0.886  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.344   3.120   0.080  1.00  0.00           O  
HETATM   22  C15 UNL     1      -4.514   0.222   0.840  1.00  0.00           C  
HETATM   23  O8  UNL     1      -5.862   0.375   0.480  1.00  0.00           O  
HETATM   24  C16 UNL     1      -4.188  -1.241   0.669  1.00  0.00           C  
HETATM   25  O9  UNL     1      -4.698  -1.767  -0.501  1.00  0.00           O  
HETATM   26  C17 UNL     1      -2.703  -1.516   0.709  1.00  0.00           C  
HETATM   27  O10 UNL     1      -2.473  -2.691   0.015  1.00  0.00           O  
HETATM   28  H1  UNL     1       1.599   3.054  -1.868  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.707   2.132  -3.396  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.224   3.163  -3.001  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.889   1.508  -1.501  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.187  -0.765   0.566  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.810   1.678  -1.166  1.00  0.00           H  
HETATM   34  H7  UNL     1       7.461   3.058  -0.439  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.137  -1.978   0.903  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.178  -3.777   0.826  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.761  -4.335   1.783  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.713  -2.870   2.334  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.460   0.203   0.841  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.296   1.689  -0.699  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.382   1.808   1.696  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.862   2.783   1.354  1.00  0.00           H  
HETATM   43  H16 UNL     1      -1.436   3.319   0.372  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.458   0.526   1.909  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.422  -0.339   0.843  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.650  -1.801   1.508  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.776  -2.747  -0.449  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.419  -1.642   1.773  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.151  -3.412   0.592  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   31
CONECT    5    6   11   11
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   34
CONECT   11   12   35
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   36   37   38
CONECT   15   16
CONECT   16   17
CONECT   17   18   26   39
CONECT   18   19
CONECT   19   20   22   40
CONECT   20   21   41   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   48
CONECT   27   49
END

HMDB0303764
     RDKit          3D
4'-O-Glucopyranosylsinapic acid
 49 50  0  0  0  0  0  0  0  0999 V2000
    0.9943    2.4814   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    1.3708   -2.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4592   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    0.6558   -1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2038   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -0.0515   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    0.9469   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722    1.0719   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.2383    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.1406   -0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462   -1.2930    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.4702    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.5567    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.4498    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.6145   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -0.8688   -0.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9217   -0.4011    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369    0.4315   -0.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469    1.1386    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    2.2179    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    3.1198    0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.2218    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8624    0.3747    0.4799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877   -1.2406    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.7670   -0.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -1.5160    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.6911    0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990    3.0537   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.1321   -3.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    3.1630   -3.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    1.5077   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -0.7647    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    1.6779   -1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4608    3.0583   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -1.9779    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -3.7766    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -4.3353    1.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -2.8695    2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.2029    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    1.6894   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825    1.8081    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8622    2.7828    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    3.3187    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    0.5261    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.3392    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -1.8013    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756   -2.7473   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.6422    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.4118    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15  3  1  0
 26 17  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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 17 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-3-(3,5-Dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate	Generator
4'-O-Glucopyranosylsinapate	Generator

Chemical Formula

C₁₇H₂₂O₁₀

Average Molecular Weight

386.3506

Monoisotopic Molecular Weight

386.121296924

IUPAC Name

(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

Traditional Name

(2E)-3-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

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

InChI Key

KKLWTTVTWMTNBP-ONEGZZNKSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303764)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

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	-0.29	ALOGPS
logP	-0.75	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.11 m³·mol⁻¹	ChemAxon
Polarizability	37.54 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]+	190.181	32859911
AllCCS	[M+H-H2O]+	187.528	32859911
AllCCS	[M+Na]+	193.326	32859911
AllCCS	[M+NH4]+	192.626	32859911
AllCCS	[M-H]-	186.324	32859911
AllCCS	[M+Na-2H]-	186.724	32859911
AllCCS	[M+HCOO]-	187.301	32859911
DeepCCS	[M+H]+	184.423	30932474
DeepCCS	[M-H]-	182.065	30932474
DeepCCS	[M-2H]-	216.25	30932474
DeepCCS	[M+Na]+	191.478	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 10V, Positive-QTOF	splash10-0690-0169000000-a336f9b42503a06fc0d9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 20V, Positive-QTOF	splash10-056r-0792000000-d4babbfeb57b8fc8325a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 40V, Positive-QTOF	splash10-00or-2930000000-3541583f7a2b083cac12	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 10V, Negative-QTOF	splash10-0079-0259000000-c4b239325a7a7b8e29a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 20V, Negative-QTOF	splash10-05i0-2893000000-d517e3cfce66c891f663	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 40V, Negative-QTOF	splash10-0a4i-4970000000-382b7d6ea1e5679043c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 10V, Positive-QTOF	splash10-0a4i-0190000000-0bb05f563982305a138f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 20V, Positive-QTOF	splash10-0pb9-0978000000-6f5fcc27d357e99b10a5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 40V, Positive-QTOF	splash10-08fu-6955000000-2461d420f65a8521c99b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 10V, Negative-QTOF	splash10-000i-0009000000-326bab1578babe354933	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 20V, Negative-QTOF	splash10-004i-0009000000-2d47c1b64a4c712ea1a4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Glucopyranosylsinapic acid 40V, Negative-QTOF	splash10-0a4i-3952000000-9433e4486837eabd8374	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

FDB021088

KNApSAcK ID

Not Available

Chemspider ID

13594336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6121909

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 4'-O-Glucopyranosylsinapic acid (HMDB0303764)

MOL for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

3D MOL for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

3D SDF for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

3D-SDF for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

PDB for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

3D PDB for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

SMILES for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

INCHI for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

Structure for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

3D Structure for HMDB0303764 (4'-O-Glucopyranosylsinapic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra