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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:15:57 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036207

Secondary Accession Numbers

HMDB36207

Metabolite Identification

Common Name

alpha-Amylcinnamyl acetate

Description

alpha-Amylcinnamyl acetate, also known as a-amylcinnamyl acetic acid, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. alpha-Amylcinnamyl acetate is a balsam, chocolate, and cinnamyl tasting compound. Based on a literature review very few articles have been published on alpha-Amylcinnamyl acetate.

Structure

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

HMDB0036207
     RDKit          3D
alpha-Amylcinnamyl acetate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.1893   -0.3178   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.6783    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.4213    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.0132    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.2083    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.3521    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.5513    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3861    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.5430    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.3864   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -3.1154   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.9715   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.1321   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.6402   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.0392   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.5013   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    3.9638   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    1.7486    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    0.0498   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.1898   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.4836   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.7365    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.0973    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.6448    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.0643    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.3780    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    1.6745    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    0.8958    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.2558    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.6863    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9753    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.4798   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -3.7715   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -3.5511   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.0315   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.1441   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    4.4647    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    4.1144   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    4.3231   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
M  END


  Mrv0541 05061308562D          

 18 18  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036207

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-

> <INCHI_KEY>
CMJSVJIGLBDCME-VBKFSLOCSA-N

> <FORMULA>
C16H22O2

> <MOLECULAR_WEIGHT>
246.3447

> <EXACT_MASS>
246.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54004396477895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl acetate

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
4.278573063999999

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005034363215628

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.03

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-(phenylmethylidene)heptyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036207
     RDKit          3D
alpha-Amylcinnamyl acetate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.1893   -0.3178   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.6783    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.4213    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.0132    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.2083    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.3521    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.5513    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3861    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.5430    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.3864   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -3.1154   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.9715   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.1321   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.6402   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.0392   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.5013   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    3.9638   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    1.7486    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    0.0498   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.1898   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.4836   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.7365    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.0973    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.6448    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.0643    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.3780    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    1.6745    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    0.8958    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.2558    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.6863    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9753    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.4798   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -3.7715   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -3.5511   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.0315   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.1441   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    4.4647    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    4.1144   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    4.3231   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.004   7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.671   5.390   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4   11                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11    6   16                                                       
CONECT   12   15   16                                                       
CONECT   13   16   18                                                       
CONECT   14    2   17   18                                                  
CONECT   15    9   10   12                                                  
CONECT   16   11   12   13                                                  
CONECT   17   14                                                            
CONECT   18   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0036207
HETATM    1  C1  UNL     1      -4.189  -0.318  -0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.949  -0.678   0.863  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.531  -0.421   1.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.132   1.013   1.117  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.665   1.208   1.525  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.197   0.352   0.627  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.986  -0.551   1.133  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.811  -1.386   0.276  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.169  -1.543   0.475  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.931  -2.386  -0.320  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.373  -3.115  -1.353  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.018  -2.972  -1.567  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.267  -2.132  -0.774  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.141   0.640  -0.808  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.494   2.039  -0.924  1.00  0.00           O  
HETATM   16  C15 UNL     1       1.709   2.501  -0.480  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.011   3.964  -0.627  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.570   1.749   0.042  1.00  0.00           O  
HETATM   19  H1  UNL     1      -3.235   0.050  -1.078  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.583  -1.190  -1.184  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.952   0.484  -0.691  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.241  -1.736   0.973  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.665  -0.097   1.490  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.482  -0.645   2.370  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.864  -1.064   0.687  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.215   1.378   0.067  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.731   1.675   1.781  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.584   0.896   2.565  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.397   2.256   1.413  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.029  -0.686   2.242  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.628  -0.975   1.288  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.992  -2.480  -0.130  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.975  -3.771  -1.967  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.568  -3.551  -2.387  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.202  -2.031  -0.938  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.828   0.480  -1.274  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.921   0.144  -1.419  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.482   4.465   0.209  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.119   4.114  -0.579  1.00  0.00           H  
HETATM   40  H22 UNL     1       1.650   4.323  -1.620  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   14
CONECT    7    8   30
CONECT    8    9    9   13
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   35
CONECT   14   15   36   37
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   38   39   40
END

HMDB0036207
     RDKit          3D
alpha-Amylcinnamyl acetate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -4.1893   -0.3178   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -0.6783    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -0.4213    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.0132    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    1.2083    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.3521    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.5513    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -1.3861    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.5430    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -2.3864   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -3.1154   -1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -2.9715   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -2.1321   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.6402   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.0392   -0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.5013   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    3.9638   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    1.7486    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352    0.0498   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -1.1898   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    0.4836   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.7365    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.0973    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.6448    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.0643    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    1.3780    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    1.6745    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    0.8958    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    2.2558    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.6863    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.9753    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -2.4798   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -3.7715   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -3.5511   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.0315   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.4805   -1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.1441   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    4.4647    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    4.1144   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    4.3231   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Amylcinnamyl acetate	Generator
a-Amylcinnamyl acetic acid	Generator
alpha-Amylcinnamyl acetic acid	Generator
Α-amylcinnamyl acetate	Generator
Α-amylcinnamyl acetic acid	Generator
(2Z)-2-Pentyl-3-phenyl-2-propenyl acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, 1-acetate	HMDB
1-Heptanol, 2-(phenylmethylene)-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate	HMDB
1-Heptanol, 2-benzylidene-, acetate (8ci)	HMDB
2-(Phenylmethylene)-1-heptanol acetate	HMDB
2-(Phenylmethylene)-1-heptyl acetate	HMDB
2-(Phenylmethylene)heptyl acetate	HMDB
2-Benzylidene-1-heptanol acetate	HMDB
2-Benzylidene-1-heptyl acetate	HMDB
alpha-Amyl-beta-phenylacryl acetate	HMDB
alpha-N-Amyl cinnamyl acetate	HMDB
alpha-N-Amyl-beta-phenylacryl acetate	HMDB
alpha-Pentyl cinnamyl acetate	HMDB
alpha-Pentylcinnamyl acetate	HMDB
Amyl cinnamic acetate	HMDB
Cinnamyl alcohol, alpha-pentyl-, acetate	HMDB
FEMA 2064	HMDB
(2Z)-2-(Phenylmethylidene)heptyl acetic acid	Generator

Chemical Formula

C₁₆H₂₂O₂

Average Molecular Weight

246.3447

Monoisotopic Molecular Weight

246.161979948

IUPAC Name

(2Z)-2-(phenylmethylidene)heptyl acetate

Traditional Name

(2Z)-2-(phenylmethylidene)heptyl acetate

CAS Registry Number

7493-78-9

SMILES

CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H22O2/c1-3-4-6-11-16(13-18-14(2)17)12-15-9-7-5-8-10-15/h5,7-10,12H,3-4,6,11,13H2,1-2H3/b16-12-

InChI Key

CMJSVJIGLBDCME-VBKFSLOCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0036207)

Cellular substructure

Membrane (HMDB: HMDB0036207)

Source

Exogenous

Food

Food (HMDB: HMDB0036207)

Not Available

Nutrient (HMDB: HMDB0036207)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036207)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	353.00 to 354.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.66 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.090	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	4.94	ALOGPS
logP	4.28	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	75.03 m³·mol⁻¹	ChemAxon
Polarizability	29.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.648	31661259
DarkChem	[M-H]-	157.631	31661259
DeepCCS	[M+H]+	168.495	30932474
DeepCCS	[M-H]-	166.137	30932474
DeepCCS	[M-2H]-	199.025	30932474
DeepCCS	[M+Na]+	174.588	30932474
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.6	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	165.3	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	166.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amylcinnamyl acetate	CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1	2441.6	Standard polar	33892256
alpha-Amylcinnamyl acetate	CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1	1825.1	Standard non polar	33892256
alpha-Amylcinnamyl acetate	CCCCC\C(COC(C)=O)=C\C1=CC=CC=C1	1852.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amylcinnamyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-fbf48ebdd44e8ba6da2e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Amylcinnamyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Positive-QTOF	splash10-000b-3890000000-99858d5e1889476f6350	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Positive-QTOF	splash10-052r-7910000000-50b2ff7915da83ef250f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Positive-QTOF	splash10-052f-9300000000-979dc80f98f5f6b042f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Negative-QTOF	splash10-0002-3090000000-718d2f4ae8e6a4cc11e7	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Negative-QTOF	splash10-0a4j-9250000000-bc46b9b0ddfa7c880d1a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Negative-QTOF	splash10-0a4l-9310000000-fe9fbf40ae595b8f1310	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Positive-QTOF	splash10-000b-0950000000-48e940a6e45d5e8db938	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Positive-QTOF	splash10-00ko-4900000000-1967f087529a3394aa0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Positive-QTOF	splash10-0006-6900000000-2687ccf51ba88b04ec4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 10V, Negative-QTOF	splash10-0a4i-9440000000-2c4e021725ac092e4b54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amylcinnamyl acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-1074fe4d982f62b4722d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB015065

KNApSAcK ID

Not Available

Chemspider ID

4522166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5371723

PDB ID

Not Available

ChEBI ID

172486

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1012531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for alpha-Amylcinnamyl acetate (HMDB0036207)

MOL for HMDB0036207 (alpha-Amylcinnamyl acetate)

3D MOL for HMDB0036207 (alpha-Amylcinnamyl acetate)

3D SDF for HMDB0036207 (alpha-Amylcinnamyl acetate)

3D-SDF for HMDB0036207 (alpha-Amylcinnamyl acetate)

PDB for HMDB0036207 (alpha-Amylcinnamyl acetate)

3D PDB for HMDB0036207 (alpha-Amylcinnamyl acetate)

SMILES for HMDB0036207 (alpha-Amylcinnamyl acetate)

INCHI for HMDB0036207 (alpha-Amylcinnamyl acetate)

Structure for HMDB0036207 (alpha-Amylcinnamyl acetate)

3D Structure for HMDB0036207 (alpha-Amylcinnamyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra