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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:56:44 UTC

Update Date

2021-09-23 03:56:44 UTC

HMDB ID

HMDB0301953

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside

Description

Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 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. Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside can be found in a number of food items such as pepper (c. annuum), red bell pepper, yellow bell pepper, and italian sweet red pepper, which makes trans-p-ferulyl alcohol 4-o-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212272D          

 30 31  0  0  0  0            999 V2000
   -3.2614    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    1.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6903    1.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6903    0.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9759   -0.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2614    0.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9759   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -1.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653    4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 17  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END

HMDB0301953
     RDKit          3D
trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.3528   -1.4901    3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.3067    2.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.6003    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.0490    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6672    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    1.2246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.9090    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    2.4670    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    3.8339    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.7836   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.2212   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.4842    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -1.0627    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.0252   -0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4456   -0.3508   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.0580   -1.9144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9873    1.0094   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    0.7786   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.6370    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7078    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    0.3873    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.5168    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    0.1866    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    1.3074    2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3693   -2.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1350   -1.1945   -3.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -2.2087   -2.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4769   -3.4136   -3.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.4147   -1.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7220   -3.0136   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -0.5270    4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -2.2707    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -1.7853    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.1479    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.0999    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    2.0697   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    1.9707    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    2.0697    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    4.2024    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.3238   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.3516   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.4771   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.2447   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.1539   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.9804   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -0.5380    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    2.4485    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    1.2881   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164    1.7891    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    0.0728    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -0.7210    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    2.0200    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -1.9209   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.0478   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.5813   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -3.8045   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -3.0095   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -2.8502   -0.8965 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  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12  3  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  6
 28 56  1  0
 29 57  1  1
 30 58  1  0
M  END


  Mrv0541 02241212272D          

 30 31  0  0  0  0            999 V2000
   -3.2614    1.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    1.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6903    1.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6903    0.2799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9759   -0.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2614    0.2799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9759   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -0.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -0.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219   -1.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1653    4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6903    4.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  8 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 17  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301953

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](COC(=O)C(C)CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1

> <INCHI_KEY>
NUZPXHFCBKVLFX-QCIYUQLOSA-N

> <FORMULA>
C20H28O10

> <MOLECULAR_WEIGHT>
428.4303

> <EXACT_MASS>
428.168247116

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2144151335092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.5096165796666664

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20552470608255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20102170797362

> <JCHEM_PKA_STRONGEST_BASIC>
-2.52636129505328

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
103.90859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301953
     RDKit          3D
trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.3528   -1.4901    3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.3067    2.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.6003    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.0490    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6672    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    1.2246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.9090    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    2.4670    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    3.8339    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.7836   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.2212   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.4842    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -1.0627    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.0252   -0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4456   -0.3508   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.0580   -1.9144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9873    1.0094   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    0.7786   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.6370    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7078    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    0.3873    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.5168    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    0.1866    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    1.3074    2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3693   -2.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1350   -1.1945   -3.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -2.2087   -2.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4769   -3.4136   -3.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.4147   -1.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7220   -3.0136   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -0.5270    4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -2.2707    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -1.7853    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.1479    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.0999    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    2.0697   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    1.9707    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    2.0697    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    4.2024    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.3238   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.3516   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.4771   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.2447   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.1539   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.9804   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -0.5380    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    2.4485    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    1.2881   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164    1.7891    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    0.0728    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -0.7210    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    2.0200    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -1.9209   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.0478   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.5813   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -3.8045   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -3.0095   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -2.8502   -0.8965 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  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12  3  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  6
 28 56  1  0
 29 57  1  1
 30 58  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  O   UNK     0      -6.088   2.062   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.421   2.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.755   2.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.755   0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.422  -0.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.088   0.522   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.422  -1.788   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.421   4.372   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.089   2.832   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -10.089  -0.248   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.134  -0.248   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.904  -1.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.444  -1.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.214  -0.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.444   1.086   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.904   1.086   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.754  -0.248   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.406  -0.247   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.176  -1.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.716  -1.581   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.486  -2.915   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.214  -2.915   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.754  -2.915   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -13.375   7.810   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -11.835   7.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.065   6.476   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.525   6.476   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.755   5.142   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.835   5.142   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.755   7.810   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   17                                                  
CONECT    7    5                                                            
CONECT    8    2   28                                                       
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11   12   16   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15                                                       
CONECT   17   14    6                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28   30                                                  
CONECT   28    8   27                                                       
CONECT   29   26                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0301953
HETATM    1  C1  UNL     1       2.353  -1.490   3.940  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.792  -1.307   2.670  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.455  -0.600   1.684  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.691  -0.049   1.910  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.372   0.667   0.923  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.678   1.225   1.230  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.379   1.909   0.357  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.735   2.467   0.731  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.757   3.834   0.614  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.730   0.784  -0.279  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.466   0.221  -0.515  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.791  -0.484   0.450  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.550  -1.063   0.290  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.216  -1.025  -0.872  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.446  -0.351  -0.662  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.951  -0.058  -1.914  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.987   1.009  -1.966  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.154   0.779  -1.245  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.200   0.637   0.120  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.191   0.708   0.855  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.520   0.387   0.750  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.454   1.517   0.456  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.422   0.187   2.232  1.00  0.00           C  
HETATM   24  O7  UNL     1      -4.879   1.307   2.852  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.439  -1.369  -2.503  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.135  -1.195  -3.678  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.185  -2.209  -2.767  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.477  -3.414  -3.357  1.00  0.00           O  
HETATM   29  C20 UNL     1      -0.502  -2.415  -1.423  1.00  0.00           C  
HETATM   30  O10 UNL     1       0.722  -3.014  -1.668  1.00  0.00           O  
HETATM   31  H1  UNL     1       2.253  -0.527   4.512  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.803  -2.271   4.503  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.408  -1.785   3.912  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.199  -0.148   2.881  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.143   1.100   2.210  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.979   2.070  -0.631  1.00  0.00           H  
HETATM   37  H7  UNL     1       8.442   1.971   0.003  1.00  0.00           H  
HETATM   38  H8  UNL     1       7.994   2.070   1.715  1.00  0.00           H  
HETATM   39  H9  UNL     1       8.604   4.202   0.265  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.199   1.324  -1.086  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.006   0.352  -1.504  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.246  -0.477  -1.711  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.080   0.245  -2.567  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.288   1.154  -3.047  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.508   1.980  -1.676  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.969  -0.538   0.316  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.912   2.448   0.142  1.00  0.00           H  
HETATM   48  H18 UNL     1      -7.177   1.288  -0.359  1.00  0.00           H  
HETATM   49  H19 UNL     1      -7.016   1.789   1.369  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.452   0.073   2.622  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.794  -0.721   2.465  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.660   2.020   2.178  1.00  0.00           H  
HETATM   53  H23 UNL     1      -3.015  -1.921  -1.746  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.096  -2.048  -4.197  1.00  0.00           H  
HETATM   55  H25 UNL     1      -0.503  -1.581  -3.405  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.292  -3.804  -3.001  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.148  -3.009  -0.773  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.322  -2.850  -0.896  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   34
CONECT    5    6   10   10
CONECT    6    7    7   35
CONECT    7    8   36
CONECT    8    9   37   38
CONECT    9   39
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13
CONECT   13   14
CONECT   14   15   29   42
CONECT   15   16
CONECT   16   17   25   43
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   46
CONECT   22   47   48   49
CONECT   23   24   50   51
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
END

HMDB0301953
     RDKit          3D
trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
 58 59  0  0  0  0  0  0  0  0999 V2000
    2.3528   -1.4901    3.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7925   -1.3067    2.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.6003    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.0490    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.6672    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777    1.2246    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.9090    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    2.4670    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    3.8339    0.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.7836   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.2212   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.4842    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -1.0627    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -1.0252   -0.8723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4456   -0.3508   -0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509   -0.0580   -1.9144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9873    1.0094   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    0.7786   -1.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2004    0.6370    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.7078    0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5201    0.3873    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4543    1.5168    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219    0.1866    2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794    1.3074    2.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -1.3693   -2.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1350   -1.1945   -3.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -2.2087   -2.7671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4769   -3.4136   -3.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.4147   -1.4226 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7220   -3.0136   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -0.5270    4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8034   -2.2707    4.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076   -1.7853    3.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992   -0.1479    2.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.0999    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    2.0697   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422    1.9707    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942    2.0697    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    4.2024    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    1.3238   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.3516   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.4771   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    0.2447   -2.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    1.1539   -3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.9804   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9691   -0.5380    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    2.4485    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1773    1.2881   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0164    1.7891    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    0.0728    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7935   -0.7210    2.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596    2.0200    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0150   -1.9209   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -2.0478   -4.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.5813   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -3.8045   -3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481   -3.0095   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3224   -2.8502   -0.8965 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  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 12  3  1  0
 29 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  6
 16 43  1  6
 17 44  1  0
 17 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  1
 26 54  1  0
 27 55  1  6
 28 56  1  0
 29 57  1  1
 30 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₁₀

Average Molecular Weight

428.4303

Monoisotopic Molecular Weight

428.168247116

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxan-2-yl]methyl 3-hydroxy-2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CO)=CC=C1O[C@@H]1O[C@H](COC(=O)C(C)CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C20H28O10/c1-11(9-22)19(26)28-10-15-16(23)17(24)18(25)20(30-15)29-13-6-5-12(4-3-7-21)8-14(13)27-2/h3-6,8,11,15-18,20-25H,7,9-10H2,1-2H3/b4-3+/t11?,15-,16-,17+,18-,20-/m1/s1

InChI Key

NUZPXHFCBKVLFX-QCIYUQLOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

Alternative Parents

Substituents

Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301953)

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	0.05	ALOGPS
logP	-0.51	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	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	10	ChemAxon
Refractivity	103.91 m³·mol⁻¹	ChemAxon
Polarizability	43.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	200.605	32859911
AllCCS	[M+H-H2O]+	198.421	32859911
AllCCS	[M+Na]+	203.179	32859911
AllCCS	[M+NH4]+	202.607	32859911
AllCCS	[M-H]-	195.661	32859911
AllCCS	[M+Na-2H]-	196.678	32859911
AllCCS	[M+HCOO]-	197.938	32859911
DeepCCS	[M+H]+	190.457	30932474
DeepCCS	[M-H]-	188.061	30932474
DeepCCS	[M-2H]-	221.051	30932474
DeepCCS	[M+Na]+	196.331	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.6972 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1596.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	203.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	302.7 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	360.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	389.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	729.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	360.6 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	1016.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	239.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	222.2 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	126.8 seconds	40023050

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 - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Positive-QTOF	splash10-03e9-2904500000-43dd1607ea68a4fc7be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Positive-QTOF	splash10-03e9-1901000000-e2b5f0f8aafc443fe35f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Positive-QTOF	splash10-01q0-4900000000-aae3f93d4fd74b27206e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Negative-QTOF	splash10-0fb9-3912500000-32e5ec1486125e7dc4b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Negative-QTOF	splash10-0h09-5901000000-b7ff8a3adc652a9da358	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Negative-QTOF	splash10-0imi-2900000000-3f3a0fae5f5976ef15d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Positive-QTOF	splash10-01t9-0203900000-bd3bb6164cdb240118ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Positive-QTOF	splash10-03ea-0942100000-85c0b2b9f0ed12a7690c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Positive-QTOF	splash10-000t-1900000000-75aa31c1fe7c0143c2ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 10V, Negative-QTOF	splash10-00bi-5109400000-fb8ebd00d02dcc614612	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 20V, Negative-QTOF	splash10-024i-2319100000-2622c1a30b33b95e5b78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside 40V, Negative-QTOF	splash10-0550-4912300000-3ca2b6449d625440109f	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

FDB001667

KNApSAcK ID

Not Available

Chemspider ID

59696220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101260573

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 trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside (HMDB0301953)

MOL for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

3D MOL for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

3D SDF for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

3D-SDF for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

PDB for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

3D PDB for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

SMILES for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

INCHI for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

Structure for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

3D Structure for HMDB0301953 (trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra