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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:33:57 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038282

Secondary Accession Numbers

HMDB38282

Metabolite Identification

Common Name

4-Acetyl-2-prenylphenol glucoside

Description

4-Acetyl-2-prenylphenol glucoside 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. 4-Acetyl-2-prenylphenol glucoside has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), herbal tea, green tea, herbs and spices, and black tea. This could make 4-acetyl-2-prenylphenol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Acetyl-2-prenylphenol glucoside.

Structure

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


  Mrv0541 05061310202D          

 26 27  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

HMDB0038282
     RDKit          3D
4-Acetyl-2-prenylphenol glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5371    5.0145   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.5853   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    3.1521   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.6626   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    3.0772   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.1964   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    0.8791   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0054   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.2198    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.1862   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -0.9548   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.1765   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.8482   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.2100    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.1447    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.3757    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.5279    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.5659    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.0301    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.4377   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.9813   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -1.8056   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.5133    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -3.3250    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.4872   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.3303   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    5.5537   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    5.4444   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    5.1601    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    4.1152   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.6503    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.2794    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.8825    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.2191   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.8483   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -2.7386   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.5978    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.2818   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4936    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -1.8515    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.6007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.5515    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3818   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.0848   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.8418    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -3.8460    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -4.0624    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.6913    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -2.8829   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -3.1880   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -1.4804   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.9611   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26  4  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 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
 21 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END


  Mrv0541 05061310202D          

 26 27  0  0  0  0            999 V2000
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038282

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3

> <INCHI_KEY>
GVWZZKUSNVNWGC-UHFFFAOYSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.4055

> <EXACT_MASS>
366.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34839793974754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.6878269190000003

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195715348633922

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200086257047895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923448679976

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
94.82889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038282
     RDKit          3D
4-Acetyl-2-prenylphenol glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5371    5.0145   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.5853   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    3.1521   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.6626   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    3.0772   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.1964   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    0.8791   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0054   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.2198    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.1862   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -0.9548   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.1765   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.8482   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.2100    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.1447    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.3757    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.5279    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.5659    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.0301    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.4377   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.9813   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -1.8056   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.5133    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -3.3250    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.4872   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.3303   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    5.5537   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    5.4444   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    5.1601    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    4.1152   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.6503    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.2794    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.8825    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.2191   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.8483   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -2.7386   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.5978    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.2818   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4936    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -1.8515    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.6007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.5515    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3818   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.0848   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.8418    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -3.8460    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -4.0624    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.6913    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -2.8829   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -3.1880   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -1.4804   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.9611   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26  4  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 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
 21 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   10                                                       
CONECT    5    4   13                                                       
CONECT    6    7   12                                                       
CONECT    7    6   14                                                       
CONECT    8   12   13                                                       
CONECT    9   15   20                                                       
CONECT   10    1    2    4                                                  
CONECT   11    3   12   21                                                  
CONECT   12    6    8   11                                                  
CONECT   13    5    8   14                                                  
CONECT   14    7   13   25                                                  
CONECT   15    9   16   26                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   25   26                                                  
CONECT   20    9                                                            
CONECT   21   11                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   14   19                                                       
CONECT   26   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0038282
HETATM    1  C1  UNL     1      -3.537   5.014  -0.606  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.682   3.585  -0.953  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.766   3.152  -1.398  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.576   2.663  -0.783  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.358   3.077  -0.297  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.281   2.196  -0.130  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.420   0.879  -0.452  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.610  -0.005  -0.301  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.900   0.220   0.172  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.793  -0.186  -0.816  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.833  -0.955  -0.311  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.854  -1.176  -1.406  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.179  -1.848  -2.444  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.444  -0.210   0.858  1.00  0.00           C  
HETATM   15  O5  UNL     1       4.614   1.145   0.552  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.456  -0.376   2.020  1.00  0.00           C  
HETATM   17  O6  UNL     1       3.866  -1.528   2.712  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.090  -0.566   1.454  1.00  0.00           C  
HETATM   19  O7  UNL     1       1.174  -0.030   2.381  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.653   0.438  -0.949  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.838  -0.981  -1.310  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.992  -1.806  -0.070  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.092  -2.513   0.154  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.236  -3.325   1.380  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.186  -2.487  -0.840  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.694   1.330  -1.102  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.490   5.554  -0.616  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.774   5.444  -1.305  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.114   5.160   0.430  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.237   4.115  -0.039  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.624   2.650   0.262  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.027   1.279   0.434  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.411  -1.882   0.075  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.229  -0.219  -1.780  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.673  -1.848  -1.081  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.876  -2.739  -2.134  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.422  -0.598   1.158  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.571   1.282  -0.445  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.574   0.494   2.666  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.134  -1.852   3.292  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.793  -1.601   1.285  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.615   0.552   3.043  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.002  -1.382  -1.918  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.775  -1.085  -1.898  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.203  -1.842   0.679  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.205  -3.846   1.397  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.406  -4.062   1.458  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.194  -2.691   2.294  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.787  -2.883  -1.797  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.008  -3.188  -0.536  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.633  -1.480  -0.952  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.625   0.961  -1.485  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5    5   26
CONECT    5    6   30
CONECT    6    7    7   31
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   18   32
CONECT   10   11
CONECT   11   12   14   33
CONECT   12   13   34   35
CONECT   13   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   18   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   42
CONECT   20   21   26   26
CONECT   21   22   43   44
CONECT   22   23   23   45
CONECT   23   24   25
CONECT   24   46   47   48
CONECT   25   49   50   51
CONECT   26   52
END

HMDB0038282
     RDKit          3D
4-Acetyl-2-prenylphenol glucoside
 52 53  0  0  0  0  0  0  0  0999 V2000
   -3.5371    5.0145   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    3.5853   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    3.1521   -1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.6626   -0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582    3.0772   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806    2.1964   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198    0.8791   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095   -0.0054   -0.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    0.2198    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.1862   -0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   -0.9548   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -1.1765   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.8482   -2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -0.2100    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.1447    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -0.3757    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658   -1.5279    2.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -0.5659    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.0301    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    0.4377   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.9813   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924   -1.8056   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.5133    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359   -3.3250    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -2.4872   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    1.3303   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    5.5537   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    5.4444   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141    5.1601    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    4.1152   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    2.6503    0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    1.2794    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -1.8825    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -0.2191   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.8483   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762   -2.7386   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.5978    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.2818   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.4936    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -1.8515    3.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.6007    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.5515    3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.3818   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -1.0848   -1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.8418    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -3.8460    1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -4.0624    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -2.6913    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -2.8829   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076   -3.1880   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -1.4804   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.9611   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 20 26  2  0
 26  4  1  0
 18  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 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
 21 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₇

Average Molecular Weight

366.4055

Monoisotopic Molecular Weight

366.167853186

IUPAC Name

1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethan-1-one

Traditional Name

1-[3-(3-methylbut-2-en-1-yl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl]ethanone

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O

InChI Identifier

InChI=1S/C19H26O7/c1-10(2)4-5-13-8-12(11(3)21)6-7-14(13)25-19-18(24)17(23)16(22)15(9-20)26-19/h4,6-8,15-20,22-24H,5,9H2,1-3H3

InChI Key

GVWZZKUSNVNWGC-UHFFFAOYSA-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
Alkyl-phenylketone
Hexose monosaccharide
O-glycosyl compound
Acetophenone
Phenylketone
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Benzoyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038282)
Cytoplasm (HMDB: HMDB0038282)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038282)

Source

Exogenous

Exogenous (HMDB: HMDB0038282)

Food

Food (HMDB: HMDB0038282)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038282)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038282)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 °C	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	1.5 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.69	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.83 m³·mol⁻¹	ChemAxon
Polarizability	38.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.797	31661259
DarkChem	[M-H]-	186.536	31661259
DeepCCS	[M+H]+	182.697	30932474
DeepCCS	[M-H]-	180.339	30932474
DeepCCS	[M-2H]-	214.425	30932474
DeepCCS	[M+Na]+	190.081	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.3	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.	5.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9645 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1944.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	121.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.8 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	364.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	755.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	429.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	999.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	284.3 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	11.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetyl-2-prenylphenol glucoside	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O	3639.7	Standard polar	33892256
4-Acetyl-2-prenylphenol glucoside	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O	2931.3	Standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside	CC(C)=CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C(C)=O	3149.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CC=C(C)C)=C1	3023.5	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CC=C(C)C)=C1	2995.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1	2989.3	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2999.3	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CC=C(C)C)=C1	2961.4	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1	2958.6	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2958.1	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1	2930.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2936.0	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2946.5	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CC=C(C)C)=C1	2936.3	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2967.2	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2938.3	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2926.0	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,4TMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CC=C(C)C)=C1	2967.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CC=C(C)C)=C1	3261.1	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CC=C(C)C)=C1	3275.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1	3255.6	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,1TBDMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1	3275.3	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #1	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CC=C(C)C)=C1	3446.2	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #2	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1	3432.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #3	CC(=O)C1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1	3439.4	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #4	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CC=C(C)C)=C1	3434.1	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #5	CC(=O)C1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1	3449.0	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,2TBDMS,isomer #6	CC(=O)C1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C1	3457.2	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #1	CC(=O)C1=CC=C(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)C(CC=C(C)C)=C1	3646.0	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #2	CC(=O)C1=CC=C(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)C(CC=C(C)C)=C1	3683.4	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #3	CC(=O)C1=CC=C(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)C(CC=C(C)C)=C1	3643.8	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,3TBDMS,isomer #4	CC(=O)C1=CC=C(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)C(CC=C(C)C)=C1	3638.6	Semi standard non polar	33892256
4-Acetyl-2-prenylphenol glucoside,4TBDMS,isomer #1	CC(=O)C1=CC=C(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)C(CC=C(C)C)=C1	3869.5	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 - 4-Acetyl-2-prenylphenol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abj-9347000000-41263e80430cfd20f2db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetyl-2-prenylphenol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0f7c-1121129000-50ffd2da7d5dcf7fa203	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 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 - 4-Acetyl-2-prenylphenol glucoside 10V, Positive-QTOF	splash10-0aos-0569000000-b8b4ce7248d38574a8b7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Positive-QTOF	splash10-0a4i-2971000000-b26dac2c8d1a4196f58e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Positive-QTOF	splash10-05n1-4920000000-44aa45bcb39303be0108	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Negative-QTOF	splash10-0gb9-1359000000-2e92f6115ed3a820bf17	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Negative-QTOF	splash10-0udi-1492000000-b13de36406cced6603c5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Negative-QTOF	splash10-0udr-4960000000-421a2504d4a43331a283	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Negative-QTOF	splash10-0gb9-0159000000-73ca2d79da1e4c31b116	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Negative-QTOF	splash10-014i-2259000000-89214089bdaa214397a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Negative-QTOF	splash10-0pbi-5941000000-d5b8b8eef8da6c95d565	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 10V, Positive-QTOF	splash10-014i-0319000000-2461dce0e044d9f77916	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 20V, Positive-QTOF	splash10-00kb-0938000000-c9e58c5b2a0a5bf7ff03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-2-prenylphenol glucoside 40V, Positive-QTOF	splash10-05mk-2390000000-d34f6f9663b6c4ba71e3	2021-09-22	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

FDB017580

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85134319

PDB ID

Not Available

ChEBI ID

175700

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 4-Acetyl-2-prenylphenol glucoside (HMDB0038282)

MOL for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

3D MOL for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

3D SDF for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

3D-SDF for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

PDB for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

3D PDB for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

SMILES for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

INCHI for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

Structure for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

3D Structure for HMDB0038282 (4-Acetyl-2-prenylphenol glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra