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Showing metabocard for Prenyl isobutyrate (HMDB0032491)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:05 UTC
Update Date2023-02-21 17:22:15 UTC
HMDB IDHMDB0032491
Secondary Accession Numbers
  • HMDB32491
Metabolite Identification
Common NamePrenyl isobutyrate
DescriptionPrenyl isobutyrate 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). Prenyl isobutyrate is a berry, butter, and fruity tasting compound. Based on a literature review very few articles have been published on Prenyl isobutyrate.
Structure
Data?1677000135
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032491 (Prenyl isobutyrate)


  Mrv0541 05061306322D          

 11 10  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032491 (Prenyl isobutyrate)

HMDB0032491
     RDKit          3D
Prenyl isobutyrate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9514    1.5089   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.4501   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.9338   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.7658    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -0.2360    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.1968    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -0.6293    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.6829    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.2709   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -1.3397    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    1.0719    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    2.0571   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.0927   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    2.2385    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.2465   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.6427    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.0131   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    1.7831    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.2906    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.2306    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.1324   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -2.3204   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.3513    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -1.0793   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.7329    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.9798    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.5219   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0032491 (Prenyl isobutyrate)


  Mrv0541 05061306322D          

 11 10  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032491

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3

> <INCHI_KEY>
YSJHMPXIMIOXGU-UHFFFAOYSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.579416760955812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.527316556666667

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.076149754557349

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.73240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-2-en-1-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032491 (Prenyl isobutyrate)

HMDB0032491
     RDKit          3D
Prenyl isobutyrate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.9514    1.5089   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.4501   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.9338   -0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.7658    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -0.2360    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    0.1968    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -0.6293    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.6829    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.2709   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -1.3397    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808    1.0719    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    2.0571   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    1.0927   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435    2.2385    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -1.2465   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233   -1.6427    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.0131   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    1.7831    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -0.2906    1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.2306    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013   -0.1324   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -2.3204   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.3513    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -1.0793   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.7329    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    0.9798    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    1.5219   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0032491 (Prenyl isobutyrate)

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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032491 (Prenyl isobutyrate)

COMPND    HMDB0032491
HETATM    1  C1  UNL     1      -3.951   1.509  -0.643  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.957   0.450  -0.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.160  -0.934  -0.822  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.864   0.766   0.316  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.807  -0.236   0.645  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.404   0.197   0.059  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.528  -0.629   0.263  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.411  -1.683   0.935  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.842  -0.271  -0.305  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.837  -1.340   0.081  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.281   1.072   0.274  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.690   2.057  -1.560  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.968   1.093  -0.772  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.943   2.239   0.205  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.385  -1.246  -1.581  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.123  -1.643   0.008  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.134  -1.013  -1.381  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.680   1.783   0.672  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.716  -0.291   1.759  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.038  -1.231   0.214  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.801  -0.132  -1.408  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.479  -2.320  -0.241  1.00  0.00           H  
HETATM   23  H12 UNL     1       3.860  -1.351   1.209  1.00  0.00           H  
HETATM   24  H13 UNL     1       4.846  -1.079  -0.327  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.404   1.733   0.237  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.628   0.980   1.318  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.094   1.522  -0.343  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   11   21
CONECT   10   22   23   24
CONECT   11   25   26   27
END
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SMILES for HMDB0032491 (Prenyl isobutyrate)

CC(C)C(=O)OCC=C(C)C
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INCHI for HMDB0032491 (Prenyl isobutyrate)

InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Prenyl isobutyric acidGenerator
3-Methylbut-2-enyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 3-methyl-2-buten-1-yl esterHMDB
Propanoic acid, 2-methyl-, 3-methyl-2-butenyl esterHMDB
3-Methylbut-2-en-1-yl 2-methylpropanoic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name3-methylbut-2-en-1-yl 2-methylpropanoate
Traditional Name3-methylbut-2-en-1-yl 2-methylpropanoate
CAS Registry Number76649-23-5
SMILES
CC(C)C(=O)OCC=C(C)C
InChI Identifier
InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3
InChI KeyYSJHMPXIMIOXGU-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.34 g/LALOGPS
logP2.96ALOGPS
logP2.53ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.73 m³·mol⁻¹ChemAxon
Polarizability18.58 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]+138.43331661259
DarkChem[M-H]-132.8431661259
DeepCCS[M+H]+140.830932474
DeepCCS[M-H]-138.09230932474
DeepCCS[M-2H]-174.39930932474
DeepCCS[M+Na]+149.84730932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-136.332859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-140.732859911

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, 2022.5.75 minutes32390414
Predicted by Siyang on May 30, 202214.8665 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.84 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid25.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2357.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid487.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid279.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid545.9 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 Acid684.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)95.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1114.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid513.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1276.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate448.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA448.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water15.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prenyl isobutyrateCC(C)C(=O)OCC=C(C)C1331.5Standard polar33892256
Prenyl isobutyrateCC(C)C(=O)OCC=C(C)C1010.7Standard non polar33892256
Prenyl isobutyrateCC(C)C(=O)OCC=C(C)C1065.2Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB010137
KNApSAcK IDNot Available
Chemspider ID151464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound173535
PDB IDNot Available
ChEBI ID206353
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. (). EAFUS: Everything Added to Food in the United States.. .