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Showing metabocard for 1'-Acetoxychavicol (HMDB0041006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:38:19 UTC
Update Date2022-03-07 02:56:50 UTC
HMDB IDHMDB0041006
Secondary Accession Numbers
  • HMDB41006
Metabolite Identification
Common Name1'-Acetoxychavicol
Description1'-Acetoxychavicol belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 1'-Acetoxychavicol has been detected, but not quantified in, herbs and spices and root vegetables. This could make 1'-acetoxychavicol a potential biomarker for the consumption of these foods. 1'-Acetoxychavicol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1'-Acetoxychavicol.
Structure
Data?1563863613
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041006 (1'-Acetoxychavicol)


  Mrv0541 02241220442D          

 17 17  0  0  0  0            999 V2000
    0.6770   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6770   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041006 (1'-Acetoxychavicol)

HMDB0041006
     RDKit          3D
1'-Acetoxychavicol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.9849   -2.8687   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.0182   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.9381    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6828    0.1664   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    0.6523    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    1.8323    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.0900    1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.4227    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.8104    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.3399    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.5814    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    1.0793    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.4993   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.0442   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -0.5421   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.0097   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.5112   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -2.7668   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -3.6628   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1401   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.3091    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    2.4288    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    2.4808   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    1.5427   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.5366    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.6735    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    0.8856   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    2.1410    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    0.4985    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.7374   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.8483   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 17  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  1
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0041006 (1'-Acetoxychavicol)


  Mrv0541 02241220442D          

 17 17  0  0  0  0            999 V2000
    0.6770   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    0.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6770   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667    2.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1857   -0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1

> <INCHI_KEY>
JAMQIUWGGBSIKZ-ZDUSSCGKSA-N

> <FORMULA>
C13H14O4

> <MOLECULAR_WEIGHT>
234.2479

> <EXACT_MASS>
234.089208936

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.057704185865123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.045299326666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7784067139381206

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
61.990700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-acetoxychavicol acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041006 (1'-Acetoxychavicol)

HMDB0041006
     RDKit          3D
1'-Acetoxychavicol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.9849   -2.8687   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -2.0182   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -0.9381    0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6828    0.1664   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273    0.6523    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264    1.8323    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    0.0900    1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.4227    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -0.8104    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106   -0.3399    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    0.5814    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215    1.0793    0.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.4993   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    1.0442   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328   -0.5421   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.0097   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    0.5112   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458   -2.7668   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -3.6628   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -2.1401   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -1.3091    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    2.4288    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773    2.4808   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3631    1.5427   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.5366    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839   -0.6735    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    0.8856   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    2.1410    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875    0.4985    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    1.7374   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    0.8483   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 17  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  1
  6 22  1  0
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 16 30  1  0
 17 31  1  0
M  END
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PDB for HMDB0041006 (1'-Acetoxychavicol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.264  -0.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.585   0.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.264  -1.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.071   0.590   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.585   2.136   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.920  -0.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.071  -2.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.411  -0.186   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.245   2.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.247   0.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.411  -1.726   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.083   2.136   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.245   4.446   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.746  -2.496   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.080  -1.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.402  -2.496   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.080  -0.186   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12   13                                                  
CONECT   10    6                                                            
CONECT   11    7   14    8                                                  
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0041006 (1'-Acetoxychavicol)

COMPND    HMDB0041006
HETATM    1  C1  UNL     1      -2.985  -2.869  -0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.971  -2.018  -0.875  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.842  -0.938   0.102  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.683   0.166  -0.146  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.627   0.652   0.713  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.426   1.832   0.283  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.783   0.090   1.820  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.453  -0.423   0.219  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.418  -0.810   1.199  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.711  -0.340   1.321  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.146   0.581   0.389  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.422   1.079   0.466  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.491   0.499  -0.161  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.881   1.044  -0.076  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.333  -0.542  -0.849  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.302   1.010  -0.628  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.018   0.511  -0.708  1.00  0.00           C  
HETATM   18  H1  UNL     1      -3.746  -2.767  -0.081  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.096  -3.663  -1.552  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.228  -2.140  -1.647  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.123  -1.309   1.131  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.679   2.429   1.187  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.777   2.481  -0.342  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.363   1.543  -0.224  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.072  -1.537   1.932  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.384  -0.674   2.121  1.00  0.00           H  
HETATM   27  H10 UNL     1       6.372   0.886  -1.052  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.837   2.141   0.090  1.00  0.00           H  
HETATM   29  H12 UNL     1       6.387   0.498   0.741  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.638   1.737  -1.368  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.630   0.848  -1.499  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    8   21
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   22   23   24
CONECT    8    9    9   17
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   16
CONECT   12   13
CONECT   13   14   15   15
CONECT   14   27   28   29
CONECT   16   17   17   30
CONECT   17   31
END
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SMILES for HMDB0041006 (1'-Acetoxychavicol)

CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1
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INCHI for HMDB0041006 (1'-Acetoxychavicol)

InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(AlphaS)-4-(acetyloxy)-alpha-ethenylbenzenemethanolChEBI
(AlphaS)-4-(acetyloxy)-a-ethenylbenzenemethanolGenerator
(AlphaS)-4-(acetyloxy)-α-ethenylbenzenemethanolGenerator
1'-Acetoxychavicol acetic acidGenerator
Chemical FormulaC13H14O4
Average Molecular Weight234.2479
Monoisotopic Molecular Weight234.089208936
IUPAC Name(1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
Traditional Name1'-acetoxychavicol acetate
CAS Registry Number151986-17-3
SMILES
CC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C1
InChI Identifier
InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
InChI KeyJAMQIUWGGBSIKZ-ZDUSSCGKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Benzyloxycarbonyl
  • Phenoxy compound
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point325.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility233.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.900 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.58ALOGPS
logP2.05ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.99 m³·mol⁻¹ChemAxon
Polarizability24.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+158.35731661259
DarkChem[M-H]-152.89531661259
DeepCCS[M+H]+156.87230932474
DeepCCS[M-H]-154.47730932474
DeepCCS[M-2H]-187.36130932474
DeepCCS[M+Na]+162.89730932474
AllCCS[M+H]+153.932859911
AllCCS[M+H-H2O]+150.032859911
AllCCS[M+NH4]+157.432859911
AllCCS[M+Na]+158.432859911
AllCCS[M-H]-154.832859911
AllCCS[M+Na-2H]-155.132859911
AllCCS[M+HCOO]-155.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1'-AcetoxychavicolCC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C12514.5Standard polar33892256
1'-AcetoxychavicolCC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C11730.0Standard non polar33892256
1'-AcetoxychavicolCC(=O)O[C@@H](C=C)C1=CC=C(OC(C)=O)C=C11675.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1'-Acetoxychavicol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0900000000-1abea45849299f24ade52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1'-Acetoxychavicol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 10V, Positive-QTOFsplash10-002u-0950000000-bab1e5d60064ed54fd6b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 20V, Positive-QTOFsplash10-004l-0900000000-f79652ac903a15e56eb42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 40V, Positive-QTOFsplash10-001j-1900000000-962bbdcd8eeb60b29c292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 10V, Negative-QTOFsplash10-000x-1960000000-cdce662dd688b22d71d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 20V, Negative-QTOFsplash10-000x-2920000000-086e7d1ca558654bc9992017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 40V, Negative-QTOFsplash10-052e-6900000000-bb4d8adbbf61bce889072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 10V, Negative-QTOFsplash10-0a4l-9620000000-6a6a1fa37916a3b9a0ea2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 20V, Negative-QTOFsplash10-0a4i-9100000000-f44a6f5a57c94e8e8e932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 40V, Negative-QTOFsplash10-052f-9300000000-ef559bb25482dcb0b3862021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 10V, Positive-QTOFsplash10-000l-0970000000-81735b3654a481b063112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 20V, Positive-QTOFsplash10-0036-1900000000-9b5975ebd113945e0e7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1'-Acetoxychavicol 40V, Positive-QTOFsplash10-0007-2900000000-699c26c2e1a06248898e2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020866
KNApSAcK IDC00002711
Chemspider ID106419
KEGG Compound IDC10426
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119104
PDB IDNot Available
ChEBI ID469
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1466351
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .