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Showing metabocard for 3-Methylbutyl propanoate (HMDB0034164)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:31 UTC
Update Date2023-02-21 17:23:57 UTC
HMDB IDHMDB0034164
Secondary Accession Numbers
  • HMDB34164
Metabolite Identification
Common Name3-Methylbutyl propanoate
Description3-Methylbutyl propanoate, also known as isopentyl propanoate or 3-methylbutyl propionic acid, 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). 3-Methylbutyl propanoate is a sweet, banana, and bitter tasting compound. 3-Methylbutyl propanoate has been detected, but not quantified in, apples (Malus pumila) and roman camomiles (Chamaemelum nobile). This could make 3-methylbutyl propanoate a potential biomarker for the consumption of these foods. 3-Methylbutyl propanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 3-Methylbutyl propanoate.
Structure
Data?1677000237
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034164 (3-Methylbutyl propanoate)


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0034164 (3-Methylbutyl propanoate)

HMDB0034164
     RDKit          3D
3-Methylbutyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.2904    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.9282   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.3968   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.3837   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.0751    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6180    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.4447    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.1398    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -0.8856   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.2529   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.2297   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.2228   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.4154    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.3812   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -1.6479    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.5179   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.8770    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3196    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8100   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.4718    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -1.0032   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.8410    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.4485   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1086   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    1.4782   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.7927   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0034164 (3-Methylbutyl propanoate)


  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3

> <INCHI_KEY>
XAOGXQMKWQFZEM-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.28833505103764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl propanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.234002299666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029696234433066

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.46190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034164 (3-Methylbutyl propanoate)

HMDB0034164
     RDKit          3D
3-Methylbutyl propanoate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.2904    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252   -0.9282   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.3968   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -0.3837   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.0751    0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    0.6180    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.4447    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.1398    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -0.8856   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4430    1.2529   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    0.2297   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.2228   -0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.4154    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -1.3812   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672   -1.6479    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    1.5179   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    0.8770    1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -1.3196    0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -0.8100   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.4718    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -1.0032   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.8410    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.4485   -0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577    2.1086   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450    1.4782   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.7927   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0034164 (3-Methylbutyl propanoate)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    1    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    2    3    5                                                  
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0034164 (3-Methylbutyl propanoate)

COMPND    HMDB0034164
HETATM    1  C1  UNL     1       4.200   0.290   0.035  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.325  -0.928  -0.311  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.967  -0.397  -0.530  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.487  -0.384  -1.663  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.276   0.075   0.551  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.025   0.618   0.535  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.980  -0.445   0.062  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.367   0.140   0.057  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.401  -0.886  -0.384  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.443   1.253  -0.981  1.00  0.00           C  
HETATM   11  H1  UNL     1       5.181   0.230  -0.473  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.706   1.223  -0.332  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.276   0.415   1.144  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.749  -1.381  -1.241  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.267  -1.648   0.528  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.077   1.518  -0.118  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.284   0.877   1.579  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.906  -1.320   0.750  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.669  -0.810  -0.931  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.667   0.472   1.064  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.445  -1.003  -1.479  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.298  -1.841   0.179  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.402  -0.448  -0.083  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.858   2.109  -0.647  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.545   1.478  -1.095  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.068   0.793  -1.943  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0034164 (3-Methylbutyl propanoate)

CCC(=O)OCCC(C)C
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INCHI for HMDB0034164 (3-Methylbutyl propanoate)

InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Methylbutyl propionateChEBI
Isopentyl propanoateChEBI
Isopentyl propionateChEBI
3-Methylbutyl propionic acidGenerator
Isopentyl propanoic acidGenerator
Isopentyl propionic acidGenerator
3-Methylbutyl propanoic acidGenerator
1-Butanol, 3-methyl-, 1-propanoateHMDB
1-Butanol, 3-methyl-, propanoateHMDB
3-Methyl-1-butyl propanoateHMDB
Dioleyl maleateHMDB
FEMA 2082HMDB
iso-Amyl N-propionateHMDB
iso-Pentyl propionateHMDB
Isoamyl propanoateHMDB
Isoamyl propionateHMDB
Isopentyl alcohol, propionateHMDB
Propionic acid, isopentyl esterHMDB
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name3-methylbutyl propanoate
Traditional Name3-methylbutyl propanoate
CAS Registry Number105-68-0
SMILES
CCC(=O)OCCC(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
InChI KeyXAOGXQMKWQFZEM-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 locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point159.00 to 161.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility356.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.667 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.42 g/LALOGPS
logP2.63ALOGPS
logP2.23ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.46 m³·mol⁻¹ChemAxon
Polarizability17.29 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]+134.04731661259
DarkChem[M-H]-130.30431661259
DeepCCS[M+H]+135.40130932474
DeepCCS[M-H]-132.54530932474
DeepCCS[M-2H]-169.07230932474
DeepCCS[M+Na]+144.40330932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-141.732859911

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, 2022.5.04 minutes32390414
Predicted by Siyang on May 30, 202215.2351 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.71 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid26.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2065.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid522.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.9 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 Acid176.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid624.1 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 Acid693.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)101.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1177.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid448.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1408.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate449.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA472.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylbutyl propanoateCCC(=O)OCCC(C)C1209.3Standard polar33892256
3-Methylbutyl propanoateCCC(=O)OCCC(C)C942.4Standard non polar33892256
3-Methylbutyl propanoateCCC(=O)OCCC(C)C993.6Semi standard non polar33892256
Spectra
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
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Diarrhea-predominant IBS		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Diarrhoea predominant irritable bowel syndrome
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012450
KNApSAcK IDC00053346
Chemspider ID7484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7772
PDB IDNot Available
ChEBI ID87419
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021091
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.. .