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Showing metabocard for Hexyl propionate (HMDB0034606)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:29:25 UTC
Update Date2023-02-21 17:24:20 UTC
HMDB IDHMDB0034606
Secondary Accession Numbers
  • HMDB34606
Metabolite Identification
Common NameHexyl propionate
DescriptionHexyl propionate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl propionate is a fruity, green, and melon tasting compound. Hexyl propionate has been detected, but not quantified in, a few different foods, such as apples (Malus pumila), asian pears (Pyrus pyrifolia), and sweet cherries (Prunus avium). This could make hexyl propionate a potential biomarker for the consumption of these foods. Hexyl propionate 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 very few articles have been published on Hexyl propionate.
Structure
Data?1677000260
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034606 (Hexyl propionate)


  Mrv0541 05061307572D          

 11 10  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034606 (Hexyl propionate)

HMDB0034606
     RDKit          3D
Hexyl propionate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5700    0.4004    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.0577    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.6111   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.1819   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.3846   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.2127    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.9271    0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.2877    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.9445    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0929    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.1801   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -0.5858   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    0.8975    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.0641   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.0949    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -0.4855    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.1605   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.3869   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.1392   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.6393   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -0.9991   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.4630   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.6301    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8791    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.6435    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.8471   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.1816   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915    0.6748    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -0.7132    0.5448 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  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for HMDB0034606 (Hexyl propionate)


  Mrv0541 05061307572D          

 11 10  0  0  0  0            999 V2000
   -3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034606

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

> <INCHI_KEY>
GOKKOFHHJFGZHW-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.603082943923354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl propanoate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.836120533333333

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029676529101351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.115300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034606 (Hexyl propionate)

HMDB0034606
     RDKit          3D
Hexyl propionate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.5700    0.4004    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    0.0577    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -0.6111   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.1819   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.3846   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.2127    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745    0.9271    0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.2877    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.9445    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    1.0929    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.1801   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362   -0.5858   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    0.8975    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    1.0641   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    1.0949    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -0.4855    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.1605   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -1.3869   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -2.1392   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -1.6393   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532   -0.9991   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.4630   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.6301    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    0.8791    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329    1.6435    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.8471   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623   -0.1816   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915    0.6748    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -0.7132    0.5448 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  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0034606 (Hexyl propionate)

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      -7.287   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.716   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.048   4.977   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.715   2.667   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0034606 (Hexyl propionate)

COMPND    HMDB0034606
HETATM    1  C1  UNL     1       4.570   0.400   0.176  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.063   0.058   0.458  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.610  -0.611  -0.773  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.282  -1.182  -0.927  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.054  -0.385  -0.818  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.239   0.213   0.511  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.474   0.927   0.447  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.639   0.288   0.208  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.739  -0.945   0.036  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.898   1.093   0.143  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.051   0.180  -0.129  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.036  -0.586  -0.013  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.979   0.897   1.053  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.634   1.064  -0.694  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.647   1.095   0.595  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.036  -0.486   1.391  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.756   0.160  -1.608  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.410  -1.387  -1.063  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.215  -2.139  -0.312  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.262  -1.639  -1.990  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.853  -0.999  -1.135  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.026   0.463  -1.578  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.358  -0.630   1.247  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.552   0.879   0.862  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.033   1.643   1.093  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.845   1.847  -0.674  1.00  0.00           H  
HETATM   27  H16 UNL     1      -5.062  -0.182  -1.158  1.00  0.00           H  
HETATM   28  H17 UNL     1      -5.992   0.675   0.179  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.948  -0.713   0.545  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0034606 (Hexyl propionate)

CCCCCCOC(=O)CC
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INCHI for HMDB0034606 (Hexyl propionate)

InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexyl propionic acidGenerator
1-Hexyl propanoateHMDB
1-Hexyl propionateHMDB
FEMA 2576HMDB
Hexyl propanoateHMDB
N-Hexyl N-propionateHMDB
N-Hexyl propionateHMDB
Propanoic acid, hexyl esterHMDB
Propionic acid, hexyl esterHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namehexyl propanoate
Traditional Namepropanoic acid, hexyl ester
CAS Registry Number2445-76-3
SMILES
CCCCCCOC(=O)CC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
InChI KeyGOKKOFHHJFGZHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-57.5 °CNot Available
Boiling Point73.00 to 74.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.333 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP3.42ALOGPS
logP2.84ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.6 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.54331661259
DarkChem[M-H]-133.73731661259
DeepCCS[M+H]+140.11530932474
DeepCCS[M-H]-136.87930932474
DeepCCS[M-2H]-174.17530932474
DeepCCS[M+Na]+149.36630932474
AllCCS[M+H]+140.532859911
AllCCS[M+H-H2O]+136.632859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-145.932859911

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, 2022.6.61 minutes32390414
Predicted by Siyang on May 30, 202216.4595 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2257.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid545.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid350.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid374.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid702.7 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 Acid731.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1408.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid467.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1477.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid494.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid394.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate531.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA520.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water19.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl propionateCCCCCCOC(=O)CC1340.4Standard polar33892256
Hexyl propionateCCCCCCOC(=O)CC1092.7Standard non polar33892256
Hexyl propionateCCCCCCOC(=O)CC1131.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl propionate EI-B (Non-derivatized)splash10-0a6u-9000000000-1dbab7526fdc13ab49972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl propionate EI-B (Non-derivatized)splash10-0a6u-9000000000-1dbab7526fdc13ab49972018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-65d20ee65d99592d94f52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl propionate 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 - Hexyl propionate 10V, Positive-QTOFsplash10-0a4i-6900000000-e66cc25617d5a6a4db742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 20V, Positive-QTOFsplash10-052r-9100000000-696adf852c4b27167ca32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 40V, Positive-QTOFsplash10-0a4l-9000000000-70cbfae32d3ffd8506672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 10V, Negative-QTOFsplash10-0a4i-8900000000-9916490f24eec9fe51cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 20V, Negative-QTOFsplash10-0ab9-9200000000-030c2ba7e3af051ff0fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 40V, Negative-QTOFsplash10-0a4i-9000000000-453a09378a6641951a552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 10V, Positive-QTOFsplash10-0a4l-9000000000-c7c64cf0f0d8ffc062d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 20V, Positive-QTOFsplash10-0a4i-9000000000-3f4213d1dc84cc3829392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 40V, Positive-QTOFsplash10-0a4l-9000000000-e60c54e4a44caf917bf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 10V, Negative-QTOFsplash10-0udi-1900000000-4a6bca6df3ce76f5ab672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 20V, Negative-QTOFsplash10-00di-9000000000-5bba0eed9cbab18b3dfd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl propionate 40V, Negative-QTOFsplash10-0abc-9000000000-b44129ce16d5e41044a32021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013123
KNApSAcK IDNot Available
Chemspider ID79806
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88454
PDB IDNot Available
ChEBI ID87549
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008601
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.. .