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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:42 UTC

Update Date

2023-02-21 17:17:54 UTC

HMDB ID

HMDB0013070

Secondary Accession Numbers

HMDB13070

Metabolite Identification

Common Name

Sinapyl alcohol

Description

Sinapyl alcohol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Sinapyl alcohol has been detected, but not quantified in, several different foods, such as french plantains (Musa X paradisiaca), mamey sapotes (Pouteria sapota), green onion, oil palms (Elaeis), and lotus (Nelumbo). This could make sinapyl alcohol a potential biomarker for the consumption of these foods. Sinapyl alcohol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Sinapyl alcohol.

Structure

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

HMDB0013070
     RDKit          3D
Sinapyl alcohol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9427   -3.4690   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.2147    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -1.0389    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.0451   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1253   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.1657   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.8931   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -0.7937   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.5223   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.3156    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.3533    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    2.5481    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    3.7833    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    0.1748    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.1941    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -3.3679   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -3.8916    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -4.1093   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.9777   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.1106   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.8614   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.1657   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.4369   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.5459   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    2.2314    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    3.7058    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.5876    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.8832   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    1.0181    0.8212 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
M  END

  Mrv1652309042000362D          

 15 15  0  0  0  0            999 V2000
    8.8552  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552  -18.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -17.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -19.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -18.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118  -19.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697  -17.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842  -17.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987  -17.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131  -17.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118  -17.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -19.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -20.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013070

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

> <INCHI_KEY>
LZFOPEXOUVTGJS-ONEGZZNKSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.264326193207896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.1969038689999996

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.622941615126049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.401172317181906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526481495671672

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
58.09980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013070
     RDKit          3D
Sinapyl alcohol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9427   -3.4690   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.2147    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -1.0389    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.0451   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1253   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.1657   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.8931   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -0.7937   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.5223   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.3156    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.3533    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    2.5481    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    3.7833    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    0.1748    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.1941    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -3.3679   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -3.8916    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -4.1093   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.9777   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.1106   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.8614   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.1657   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.4369   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.5459   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    2.2314    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    3.7058    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.5876    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.8832   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    1.0181    0.8212 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      16.530 -33.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.530 -34.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.196 -32.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.196 -35.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.862 -33.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.862 -34.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.529 -35.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.863 -32.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.197 -33.166   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.531 -32.396   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.864 -33.166   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.529 -32.396   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      15.196 -37.016   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.862 -37.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.195 -33.166   0.000  0.00  0.00           C+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6   13                                                  
CONECT    5    3    6   12                                                  
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   15                                                       
CONECT   13    4   14                                                       
CONECT   14   13                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0013070
HETATM    1  C1  UNL     1      -1.943  -3.469  -0.209  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.478  -2.215   0.063  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.745  -1.039   0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.366  -1.045  -0.089  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.378   0.125  -0.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.817   0.166  -0.246  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.557  -0.893  -0.520  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.032  -0.794  -0.734  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.463   0.522  -0.603  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.279   1.316   0.253  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.637   1.353   0.469  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.280   2.548   0.749  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.608   3.783   0.830  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.323   0.175   0.398  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.693   0.194   0.614  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.185  -3.368  -1.014  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.530  -3.892   0.729  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.788  -4.109  -0.598  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.130  -1.978  -0.306  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.329   1.111  -0.183  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.115  -1.861  -0.597  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.249  -1.166  -1.766  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.599  -1.437  -0.032  1.00  0.00           H  
HETATM   24  H9  UNL     1       5.389   0.546  -0.243  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.294   2.231   0.301  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.918   3.706   1.714  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.335   4.588   0.963  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.018   3.883  -0.118  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.229   1.018   0.821  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6   10   10
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   26   27   28
CONECT   14   15
CONECT   15   29
END

HMDB0013070
     RDKit          3D
Sinapyl alcohol
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.9427   -3.4690   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -2.2147    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -1.0389    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -1.0451   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.1253   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.1657   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -0.8931   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -0.7937   -0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    0.5223   -0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787    1.3156    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    1.3533    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    2.5481    0.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    3.7833    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    0.1748    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926    0.1941    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -3.3679   -1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -3.8916    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -4.1093   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.9777   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    1.1106   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146   -1.8614   -0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.1657   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.4369   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3894    0.5459   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    2.2314    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    3.7058    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    4.5876    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    3.8832   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288    1.0181    0.8212 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  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-Sinapoyl alcohol	ChEBI
Sinapoyl alcohol	ChEBI
(e)-Sinapyl alcohol	ChEBI, HMDB
(e)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-propen-1-ol	HMDB
4-(3-Hydroxy-1-propenyl)-2,6-dimethoxy-phenol	HMDB
4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol	HMDB
4-Hydroxy-3,5-dimethoxycinnamyl alcohol	HMDB
Sinapic alcohol	HMDB
Sinapyl alcohol(e)	HMDB
Sinapyl-alcohol	HMDB
Sinapyl alcohol	MeSH
trans-Sinapoyl alcohol	ChEBI

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

Traditional Name

sinapyl alcohol

CAS Registry Number

537-33-7

SMILES

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

InChI Identifier

InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

InChI Key

LZFOPEXOUVTGJS-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Cinnamyl alcohol
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

sinapyl alcohol (CHEBI:64557 )
Sinapate derivatives (C02325 )

Ontology

Not Available

Endogenous (HMDB: HMDB0013070)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Almond (FooDB: FOOD00148)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	61 - 65 °C	Not Available
Boiling Point	384.00 to 385.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	17130 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.361 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	146.843	30932474
[M-H]-	Not Available	146.843	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000310

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.15 g/L	ALOGPS
logP	1.36	ALOGPS
logP	1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.1 m³·mol⁻¹	ChemAxon
Polarizability	22.26 Å³	ChemAxon
Number of Rings	1	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]+	150.922	31661259
DarkChem	[M-H]-	150.452	31661259
DeepCCS	[M+H]+	147.503	30932474
DeepCCS	[M-H]-	145.145	30932474
DeepCCS	[M-2H]-	179.639	30932474
DeepCCS	[M+Na]+	155.065	30932474
AllCCS	[M+H]+	147.1	32859911
AllCCS	[M+H-H2O]+	143.1	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.9	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.7	32859911
AllCCS	[M+HCOO]-	148.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sinapyl alcohol	COC1=CC(\C=C\CO)=CC(OC)=C1O	3224.7	Standard polar	33892256
Sinapyl alcohol	COC1=CC(\C=C\CO)=CC(OC)=C1O	1877.0	Standard non polar	33892256
Sinapyl alcohol	COC1=CC(\C=C\CO)=CC(OC)=C1O	1981.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sinapyl alcohol,1TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(OC)=C1O	2047.2	Semi standard non polar	33892256
Sinapyl alcohol,1TMS,isomer #2	COC1=CC(/C=C/CO)=CC(OC)=C1O[Si](C)(C)C	1967.4	Semi standard non polar	33892256
Sinapyl alcohol,2TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	2053.8	Semi standard non polar	33892256
Sinapyl alcohol,1TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	2288.7	Semi standard non polar	33892256
Sinapyl alcohol,1TBDMS,isomer #2	COC1=CC(/C=C/CO)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2238.6	Semi standard non polar	33892256
Sinapyl alcohol,2TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	2535.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Sinapyl alcohol GC-MS (2 TMS)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sinapyl alcohol GC-MS (Non-derivatized)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sinapyl alcohol GC-EI-TOF (Non-derivatized)	splash10-0ff0-1963000000-a61969c3a51056cf2757	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sinapyl alcohol GC-EI-TOF (Non-derivatized)	splash10-06rl-1591000000-cc313a08a2a4a462462c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-02c6-1910000000-483f5859b80c81006212	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapyl alcohol GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9176000000-a74c5b86187073be58d2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sinapyl alcohol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol LC-ESI-QTOF 35V, negative-QTOF	splash10-0a4i-0090000000-602a2e14b33c30c3e91a	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol n/a 14V, negative-QTOF	splash10-00di-0009100000-36f51ff1821919e02dca	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol n/a 14V, negative-QTOF	splash10-0006-0900000000-3a73e5daddcd05b7914d	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol n/a 14V, positive-QTOF	splash10-03di-0900000000-be9c70dc000fe516c98e	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol n/a 14V, positive-QTOF	splash10-002b-0900000000-dd341f985c8717688c86	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol n/a 14V, positive-QTOF	splash10-0a4i-0390000000-23fd3e2b83322f5cbdf7	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 3V, positive-QTOF	splash10-03dl-0900000000-7590f4f1f32763b2765b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 4V, positive-QTOF	splash10-03dl-0900000000-20d8d646de0bb3774090	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 5V, positive-QTOF	splash10-03di-0900000000-caf158fef19ad3b6bb65	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 7V, positive-QTOF	splash10-03di-0900000000-fb34fca92160edf41737	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 10V, positive-QTOF	splash10-03e9-0900000000-1ab7dc6b13aeb403011b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 15V, positive-QTOF	splash10-0bu0-0900000000-e5d28e66343eef2876db	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 17V, positive-QTOF	splash10-0api-1900000000-a5be2f9ca060395b24fa	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 20V, positive-QTOF	splash10-0api-1900000000-12d11ae51510e9082ac1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 25V, positive-QTOF	splash10-069r-3900000000-b6fa51093a215d65de96	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 27V, positive-QTOF	splash10-0690-3900000000-146837c3a0ceff99347f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 30V, positive-QTOF	splash10-0lfu-6900000000-d563c428d1b44f211377	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 33V, positive-QTOF	splash10-00ou-9800000000-79fe37355291b2e02ae2	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sinapyl alcohol QTOF 35V, positive-QTOF	splash10-0fvl-9700000000-e9c1d0f950c1d9296934	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 10V, Positive-QTOF	splash10-01ox-0960000000-05c3f14530ede23c5f4c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 20V, Positive-QTOF	splash10-01ox-1910000000-e9785ad5d3c4cf38a295	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 40V, Positive-QTOF	splash10-0fri-6900000000-6d2245e76d3fd5d9892a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 10V, Negative-QTOF	splash10-0a4i-0390000000-5e2811f643e53b1ae5ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 20V, Negative-QTOF	splash10-0a4l-0930000000-04bca1d7fd2e630f6476	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sinapyl alcohol 40V, Negative-QTOF	splash10-000l-3900000000-fe0913e64f24e42bd773	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Sinapyl alcohol

METLIN ID

Not Available

PubChem Compound

5280507

PDB ID

55B

ChEBI ID

64557

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1282941

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Peroxiredoxin-6

General function:: Involved in antioxidant activity
Specific function:: Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:: PRDX6
Uniprot ID:: P30041
Molecular weight:: 25034.715

Reactions

Sinapyl alcohol → Syringyl lignin	details

Showing metabocard for Sinapyl alcohol (HMDB0013070)

MOL for HMDB0013070 (Sinapyl alcohol)

3D MOL for HMDB0013070 (Sinapyl alcohol)

3D SDF for HMDB0013070 (Sinapyl alcohol)

3D-SDF for HMDB0013070 (Sinapyl alcohol)

PDB for HMDB0013070 (Sinapyl alcohol)

3D PDB for HMDB0013070 (Sinapyl alcohol)

SMILES for HMDB0013070 (Sinapyl alcohol)

INCHI for HMDB0013070 (Sinapyl alcohol)

Structure for HMDB0013070 (Sinapyl alcohol)

3D Structure for HMDB0013070 (Sinapyl alcohol)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

Reactions