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Showing metabocard for Propyl cinnamate (HMDB0037700)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:57:38 UTC
Update Date2023-02-21 17:25:57 UTC
HMDB IDHMDB0037700
Secondary Accession Numbers
  • HMDB37700
Metabolite Identification
Common NamePropyl cinnamate
DescriptionPropyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Propyl cinnamate is an amber, musty, and vine tasting compound. Based on a literature review very few articles have been published on Propyl cinnamate.
Structure
Data?1677000357
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037700 (Propyl cinnamate)


  Mrv0541 05061309572D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037700 (Propyl cinnamate)

HMDB0037700
     RDKit          3D
Propyl cinnamate
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.8468    0.8220   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.3131   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.4767   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -1.1773    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7307    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6535   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.4622    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -0.1068    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.0791    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.5448   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1711   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.8948   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5505    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.1809    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    0.7725   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7978   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.6548    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.6458   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.0395   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.7593    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -2.3761   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.5586    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.0799    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.4548   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.7235   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    1.1726   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.3944    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.7153    2.2785 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0037700 (Propyl cinnamate)


  Mrv0541 05061309572D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037700

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-

> <INCHI_KEY>
OLLPXZHNCXACMM-HJWRWDBZSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.780647644699023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.3946439989999995

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.808933917470716

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.101600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037700 (Propyl cinnamate)

HMDB0037700
     RDKit          3D
Propyl cinnamate
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.8468    0.8220   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.3131   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928   -1.4767   -0.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -1.1773    0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -0.7307    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.6535   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809   -0.4622    2.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -0.1068    2.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.0791    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.5448   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1711   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360    0.8948   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5505    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0008    1.1809    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    0.7725   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.7978   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    0.6548    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.6458   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.0395   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -1.7593    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -2.3761   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -0.5586    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.0799    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.4548   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511   -0.7235   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463    1.1726   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800    2.3944    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.7153    2.2785 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

PDB for HMDB0037700 (Propyl cinnamate)

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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   10                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   12                                                       
CONECT   10    2   14                                                       
CONECT   11    6    7    8                                                  
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037700 (Propyl cinnamate)

COMPND    HMDB0037700
HETATM    1  C1  UNL     1       3.847   0.822  -0.332  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.139  -0.313  -1.073  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.893  -1.477  -0.141  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.105  -1.177   0.968  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.756  -0.731   0.828  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.401  -0.653  -0.335  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.081  -0.462   2.053  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.141  -0.107   2.205  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.110   0.079   1.162  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.267  -0.545  -0.028  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.196  -0.171  -1.011  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.036   0.895  -0.803  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.909   1.551   0.396  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.001   1.181   1.346  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.944   0.773  -0.465  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.410   1.798  -0.584  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.621   0.655   0.759  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.876  -0.646  -1.855  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.221   0.039  -1.523  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.889  -1.759   0.254  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.542  -2.376  -0.694  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.644  -0.559   3.031  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.500   0.080   3.280  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.705  -1.455  -0.222  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.251  -0.723  -1.934  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.746   1.173  -1.567  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.580   2.394   0.554  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.925   1.715   2.278  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
END
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SMILES for HMDB0037700 (Propyl cinnamate)

CCCOC(=O)\C=C/C1=CC=CC=C1
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INCHI for HMDB0037700 (Propyl cinnamate)

InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Propyl cinnamic acidGenerator
2-Propenoic acid, 3-phenyl-, propyl esterHMDB
3-Phenyl-propyl ester(2E)-2-propenoic acidHMDB
Cinnamic acid, propyl esterHMDB
FEMA 2938HMDB
N-Propyl cinnamateHMDB
Propyl 3-phenyl-2-propenoateHMDB
Propyl 3-phenylpropenoateHMDB
Propyl beta-phenylacrylateHMDB
Propylester kyseliny skoricoveHMDB
Propyl (2Z)-3-phenylprop-2-enoic acidGenerator
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Namepropyl (2Z)-3-phenylprop-2-enoate
Traditional Namepropyl (2Z)-3-phenylprop-2-enoate
CAS Registry Number7778-83-8
SMILES
CCCOC(=O)\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-
InChI KeyOLLPXZHNCXACMM-HJWRWDBZSA-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.43ALOGPS
logP3.39ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.1 m³·mol⁻¹ChemAxon
Polarizability21.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+145.78631661259
DarkChem[M-H]-143.62631661259
DeepCCS[M+H]+144.12630932474
DeepCCS[M-H]-140.94530932474
DeepCCS[M-2H]-177.16430932474
DeepCCS[M+Na]+152.71530932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-147.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.71 minutes32390414
Predicted by Siyang on May 30, 202215.9256 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.62 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2535.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid533.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid204.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid328.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid691.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid715.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)94.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1469.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid531.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1393.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid438.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate416.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA443.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl cinnamateCCCOC(=O)\C=C/C1=CC=CC=C12186.9Standard polar33892256
Propyl cinnamateCCCOC(=O)\C=C/C1=CC=CC=C11511.8Standard non polar33892256
Propyl cinnamateCCCOC(=O)\C=C/C1=CC=CC=C11605.8Semi standard non polar33892256
Spectra
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 IDFDB016828
KNApSAcK IDNot Available
Chemspider ID30777197
KEGG Compound IDC06360
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86306394
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .