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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:57:53 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037705

Secondary Accession Numbers

HMDB37705

Metabolite Identification

Common Name

Heptyl cinnamate

Description

Heptyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Heptyl cinnamate is a fleafy, green, and hyacinth tasting compound. Based on a literature review very few articles have been published on Heptyl cinnamate.

Structure

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

HMDB0037705
     RDKit          3D
Heptyl cinnamate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.4931   -1.1732    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1529   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.3554   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.1436    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.3221    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.1114    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.2797    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.6666    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.6376    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.2287    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.5962   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.6759   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    0.8387   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    1.4645   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    0.7859    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -0.5821    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -1.2263    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -0.5144   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -2.1232   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -1.3377   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7039    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -0.2889   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.8877   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.4268   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.3394   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8125    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.8970    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.4338   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.3321   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.9103    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8521    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.3214    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -0.0845    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.3339   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    2.5070   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    2.5399   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    1.2939    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -1.0917    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984   -2.2980    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.1042   -0.3556 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  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
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END


  Mrv0541 05061309582D          

 18 18  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037705

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC(=O)\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12-

> <INCHI_KEY>
DCXNRXBLAGAHIL-SEYXRHQNSA-N

> <FORMULA>
C16H22O2

> <MOLECULAR_WEIGHT>
246.3447

> <EXACT_MASS>
246.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.27053933723898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl (2Z)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.1729186590000005

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.808951939915127

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.50559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl (2Z)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037705
     RDKit          3D
Heptyl cinnamate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.4931   -1.1732    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1529   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.3554   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.1436    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.3221    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.1114    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.2797    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.6666    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.6376    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.2287    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.5962   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.6759   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    0.8387   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    1.4645   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    0.7859    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -0.5821    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -1.2263    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -0.5144   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -2.1232   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -1.3377   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7039    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -0.2889   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.8877   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.4268   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.3394   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8125    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.8970    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.4338   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.3321   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.9103    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8521    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.3214    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -0.0845    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.3339   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    2.5070   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    2.5399   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    1.2939    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -1.0917    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984   -2.2980    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.1042   -0.3556 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  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
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 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      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    5   14                                                       
CONECT   10    7   15                                                       
CONECT   11    8   15                                                       
CONECT   12   13   15                                                       
CONECT   13   12   16                                                       
CONECT   14    9   18                                                       
CONECT   15   10   11   12                                                  
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0037705
HETATM    1  C1  UNL     1       6.493  -1.173   0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.966  -0.153  -0.959  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.457  -0.355  -1.148  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.839  -0.144   0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.339  -0.322   0.154  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.721  -0.111   1.524  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.244  -0.280   1.487  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.352   0.667   0.586  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.777   0.638   0.432  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.308  -0.229   1.121  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.338   1.596  -0.477  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.582   1.676  -0.783  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.639   0.839  -0.317  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.897   1.465  -0.121  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.034   0.786   0.208  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.029  -0.582   0.373  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.831  -1.226   0.190  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.667  -0.514  -0.150  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.955  -2.123  -0.046  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.572  -1.338  -0.091  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.332  -0.704   1.051  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.514  -0.289  -1.903  1.00  0.00           H  
HETATM   23  H5  UNL     1       6.145   0.888  -0.619  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.132   0.427  -1.860  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.237  -1.339  -1.572  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.273  -0.813   0.979  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.054   0.897   0.530  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.930   0.434  -0.539  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.151  -1.332  -0.235  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.141  -0.910   2.175  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.031   0.852   1.964  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.025  -1.321   1.123  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.184  -0.084   2.474  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.610   2.334  -0.952  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.860   2.507  -1.507  1.00  0.00           H  
HETATM   36  H18 UNL     1      -5.920   2.540  -0.246  1.00  0.00           H  
HETATM   37  H19 UNL     1      -7.986   1.294   0.352  1.00  0.00           H  
HETATM   38  H20 UNL     1      -7.943  -1.092   0.634  1.00  0.00           H  
HETATM   39  H21 UNL     1      -5.798  -2.298   0.314  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.796  -1.104  -0.356  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   30   31
CONECT    7    8   32   33
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   14   18
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   40
END

HMDB0037705
     RDKit          3D
Heptyl cinnamate
 40 40  0  0  0  0  0  0  0  0999 V2000
    6.4931   -1.1732    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.1529   -0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -0.3554   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385   -0.1436    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.3221    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -0.1114    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -0.2797    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.6666    0.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    0.6376    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.2287    1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    1.5962   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823    1.6759   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6386    0.8387   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965    1.4645   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    0.7859    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0294   -0.5821    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -1.2263    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -0.5144   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -2.1232   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -1.3377   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -0.7039    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -0.2889   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.8877   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.4268   -1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.3394   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -0.8125    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.8970    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    0.4338   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.3321   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -0.9103    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    0.8521    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0246   -1.3214    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840   -0.0845    2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    2.3339   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    2.5070   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9197    2.5399   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9860    1.2939    0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -1.0917    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7984   -2.2980    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.1042   -0.3556 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  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
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
 11 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptyl cinnamic acid	Generator
2-Propenoic acid, 3-phenyl-, heptyl ester	HMDB
Cinnamic acid, heptyl ester	HMDB
FEMA 2551	HMDB
Heptyl 3-phenylpropenoate	HMDB
Heptyl beta-phenylacrylate	HMDB
Heptyl (2Z)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₁₆H₂₂O₂

Average Molecular Weight

246.3447

Monoisotopic Molecular Weight

246.161979948

IUPAC Name

heptyl (2Z)-3-phenylprop-2-enoate

Traditional Name

heptyl (2Z)-3-phenylprop-2-enoate

CAS Registry Number

10032-08-3

SMILES

CCCCCCCOC(=O)\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12-

InChI Key

DCXNRXBLAGAHIL-SEYXRHQNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0037705)

Cellular substructure

Membrane (HMDB: HMDB0037705)

Source

Exogenous

Food

Food (HMDB: HMDB0037705)

Endogenous

Plant

Plant (HMDB: HMDB0037705)

Not Available

Nutrient (HMDB: HMDB0037705)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037705)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00057 g/L	ALOGPS
logP	5.33	ALOGPS
logP	5.17	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.8	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	9	ChemAxon
Refractivity	75.51 m³·mol⁻¹	ChemAxon
Polarizability	30.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	161.758	31661259
DarkChem	[M-H]-	161.589	31661259
DeepCCS	[M+H]+	165.934	30932474
DeepCCS	[M-H]-	163.576	30932474
DeepCCS	[M-2H]-	197.001	30932474
DeepCCS	[M+Na]+	173.368	30932474
AllCCS	[M+H]+	160.1	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	164.4	32859911
AllCCS	[M+Na-2H]-	165.0	32859911
AllCCS	[M+HCOO]-	165.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl cinnamate	CCCCCCCOC(=O)\C=C/C1=CC=CC=C1	2581.6	Standard polar	33892256
Heptyl cinnamate	CCCCCCCOC(=O)\C=C/C1=CC=CC=C1	1899.9	Standard non polar	33892256
Heptyl cinnamate	CCCCCCCOC(=O)\C=C/C1=CC=CC=C1	2008.0	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 - Heptyl cinnamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8900000000-3217503bbed1e5081369	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl cinnamate 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 - Heptyl cinnamate 10V, Positive-QTOF	splash10-0002-3490000000-22d07dd1b7ca59f3a57d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 20V, Positive-QTOF	splash10-000t-9610000000-f24247d9fb4554566a51	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 40V, Positive-QTOF	splash10-0006-9200000000-f02a46701f2b5ba7cb5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 10V, Negative-QTOF	splash10-002b-1980000000-0b8fd470241dd74cfd78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 20V, Negative-QTOF	splash10-002b-0910000000-a0357c4bb49a93c57ccf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 40V, Negative-QTOF	splash10-0fba-2900000000-5da9ea169431a809896a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 10V, Positive-QTOF	splash10-000t-0790000000-fa061503afb4300126da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 20V, Positive-QTOF	splash10-0ue9-3900000000-cf35fe1b4c903c479d53	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 40V, Positive-QTOF	splash10-0udi-6900000000-b8074b34d4230ce5a0c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 10V, Negative-QTOF	splash10-0f6t-0590000000-1548ed73c9679ebb3794	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 20V, Negative-QTOF	splash10-0udj-2920000000-50868c8ab1d6e3d22690	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl cinnamate 40V, Negative-QTOF	splash10-0ufr-6900000000-90273822a7b92dbf3acb	2021-09-25	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

FDB016833

KNApSAcK ID

Not Available

Chemspider ID

30777198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97044989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Heptyl cinnamate (HMDB0037705)

MOL for HMDB0037705 (Heptyl cinnamate)

3D MOL for HMDB0037705 (Heptyl cinnamate)

3D SDF for HMDB0037705 (Heptyl cinnamate)

3D-SDF for HMDB0037705 (Heptyl cinnamate)

PDB for HMDB0037705 (Heptyl cinnamate)

3D PDB for HMDB0037705 (Heptyl cinnamate)

SMILES for HMDB0037705 (Heptyl cinnamate)

INCHI for HMDB0037705 (Heptyl cinnamate)

Structure for HMDB0037705 (Heptyl cinnamate)

3D Structure for HMDB0037705 (Heptyl cinnamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra