MiMeDB: Showing metabocard for Sinapyl alcohol (MMDBc0053709)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:32:21 UTC

Update Date

2025-01-15 23:58:20 UTC

Metabolite ID

MMDBc0053709

Metabolite Identification

Common Name

Sinapyl alcohol

Description

Sinapyl alcohol is an organic compound derived from cinnamic acid. This phytochemical is one of the monolignols. It is biosynthetized via the phenylpropanoid biochemical pathway, its immediate precursor being sinapaldehyde. Sinapyl alcohol is a precursor to lignin or lignans. It is also a biosynthetic precursor to various stilbenes and coumarins.[From Wiki].

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>
MMDBc0053709

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₁H₁₄O₄

Average Mass

210.2265

Monoisotopic Mass

210.089208936

IUPAC Name

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

Traditional Name

sinapyl alcohol

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0ul0-1498000000-f1ff8135d3d6a46d0d5f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0ff0-1963000000-a61969c3a51056cf2757	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-06rl-1591000000-cc313a08a2a4a462462c	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02c6-1910000000-483f5859b80c81006212	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0079-9176000000-a74c5b86187073be58d2	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative	splash10-0a4i-0090000000-602a2e14b33c30c3e91a	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, negative	splash10-00di-0009100000-36f51ff1821919e02dca	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, negative	splash10-0006-0900000000-3a73e5daddcd05b7914d	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-03di-0900000000-be9c70dc000fe516c98e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-002b-0900000000-dd341f985c8717688c86	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 14V, positive	splash10-0a4i-0390000000-23fd3e2b83322f5cbdf7	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 3V, positive	splash10-03dl-0900000000-7590f4f1f32763b2765b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-03dl-0900000000-20d8d646de0bb3774090	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-03di-0900000000-caf158fef19ad3b6bb65	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-03di-0900000000-fb34fca92160edf41737	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-03e9-0900000000-1ab7dc6b13aeb403011b	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0bu0-0900000000-e5d28e66343eef2876db	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0api-1900000000-a5be2f9ca060395b24fa	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0api-1900000000-12d11ae51510e9082ac1	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-069r-3900000000-b6fa51093a215d65de96	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0690-3900000000-146837c3a0ceff99347f	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0lfu-6900000000-d563c428d1b44f211377	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-00ou-9800000000-79fe37355291b2e02ae2	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0fvl-9700000000-e9c1d0f950c1d9296934	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-0960000000-05c3f14530ede23c5f4c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-1910000000-e9785ad5d3c4cf38a295	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fri-6900000000-6d2245e76d3fd5d9892a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0390000000-5e2811f643e53b1ae5ba	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0930000000-04bca1d7fd2e630f6476	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-3900000000-fe0913e64f24e42bd773	2017-09-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191951	Peroxiredoxin-6	Enzyme	P30041	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Other Exposures

Source Type	Activity	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0013070

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

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Sinapyl alcohol (MMDBc0053709)

MOL for #<Metabolite:0x00007fca68e1fc00>

3D MOL for #<Metabolite:0x00007fca68e1fc00>

3D SDF for #<Metabolite:0x00007fca68e1fc00>

3D-SDF for #<Metabolite:0x00007fca68e1fc00>

PDB for #<Metabolite:0x00007fca68e1fc00>

3D PDB for #<Metabolite:0x00007fca68e1fc00>

SMILES for #<Metabolite:0x00007fca68e1fc00>

INCHI for #<Metabolite:0x00007fca68e1fc00>

Structure for #<Metabolite:0x00007fca68e1fc00>

3D Structure for #<Metabolite:0x00007fca68e1fc00>