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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:59 UTC

Update Date

2023-02-21 17:21:23 UTC

HMDB ID

HMDB0031855

Secondary Accession Numbers

HMDB31855

Metabolite Identification

Common Name

5-Methyl-2-phenyl-2-hexenal

Description

5-Methyl-2-phenyl-2-hexenal belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. 5-Methyl-2-phenyl-2-hexenal is a sweet, aldehydic, and bitter tasting compound. 5-Methyl-2-phenyl-2-hexenal has been detected, but not quantified in, a few different foods, such as cocoa and cocoa products, cocoa beans (Theobroma cacao), and nuts. This could make 5-methyl-2-phenyl-2-hexenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyl-2-phenyl-2-hexenal.

Structure

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

HMDB0031855
     RDKit          3D
5-Methyl-2-phenyl-2-hexenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5710   -0.8617   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.4230    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.3160    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.9098    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.0683   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.6115   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.8563   -2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.4677   -3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.0417   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.8365   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.3226   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.9377    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.0722    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.4197    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.7148   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.1802   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.6442    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.1999    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7152    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.6749    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.9726    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.7816    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.0550    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.6288   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    0.5007   -3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.1699   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.0078   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -1.3151    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.2599    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.1633    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0031855
     RDKit          3D
5-Methyl-2-phenyl-2-hexenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5710   -0.8617   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.4230    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.3160    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.9098    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.0683   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.6115   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.8563   -2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.4677   -3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.0417   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.8365   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.3226   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.9377    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.0722    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.4197    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.7148   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.1802   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.6442    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.1999    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7152    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.6749    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.9726    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.7816    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.0550    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.6288   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    0.5007   -3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.1699   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.0078   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -1.3151    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.2599    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.1633    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   11                                                       
CONECT    9    8   13                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2    8                                                  
CONECT   12    6    7   13                                                  
CONECT   13    9   10   12                                                  
CONECT   14   10                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0031855
HETATM    1  C1  UNL     1      -2.571  -0.862  -0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.539   0.423   0.595  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.147   0.316   1.946  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.068   0.910   0.661  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.683   1.068  -0.757  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.416   0.611  -1.287  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.608   0.856  -2.724  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.249   1.468  -3.372  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.535   0.042  -0.573  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.351  -0.836  -1.268  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.477  -1.323  -0.663  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.793  -0.938   0.632  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.993  -0.072   1.320  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.848   0.420   0.695  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.136  -0.715  -1.167  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.636  -1.180  -0.253  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.950  -1.644   0.330  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.073   1.200   0.012  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.189  -0.715   2.345  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.197   0.675   1.895  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.633   0.973   2.686  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.969   1.782   1.292  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.508   0.055   1.130  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.400   1.629  -1.423  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.492   0.501  -3.196  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.143  -1.170  -2.284  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.152  -2.008  -1.148  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.681  -1.315   1.127  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.185   0.260   2.321  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.274   1.163   1.283  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6    6   24
CONECT    6    7    9
CONECT    7    8    8   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0031855
     RDKit          3D
5-Methyl-2-phenyl-2-hexenal
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.5710   -0.8617   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.4230    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    0.3160    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681    0.9098    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.0683   -0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.6115   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    0.8563   -2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.4677   -3.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.0417   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.8365   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -1.3226   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7928   -0.9377    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.0722    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    0.4197    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.7148   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360   -1.1802   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -1.6442    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732    1.1999    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7152    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    0.6749    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.9726    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.7816    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    0.0550    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    1.6288   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    0.5007   -3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.1699   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -2.0078   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -1.3151    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    0.2599    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    1.1633    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  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
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-5-Methyl-2-phenyl-2-hexenal	HMDB
2-Phenyl-5-methyl-2-hexenal	HMDB
2-Phenyl-5-methylhex-2-enal	HMDB
5-Methyl-2-phenylhex-2-enal	HMDB
a-(3-Methylbutylidene)benzeneacetaldehyde, 9ci	HMDB
alpha-(3-Methylbutylidene)-benzeneacetaldehyde	HMDB
alpha-(3-Methylbutylidene)benzeneacetaldehyde	HMDB
FEMA 3199	HMDB

Chemical Formula

C₁₃H₁₆O

Average Molecular Weight

188.2655

Monoisotopic Molecular Weight

188.120115134

IUPAC Name

(2E)-5-methyl-2-phenylhex-2-enal

Traditional Name

(2E)-5-methyl-2-phenylhex-2-enal

CAS Registry Number

21834-92-4

SMILES

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

InChI Identifier

InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9-

InChI Key

YURDCJXYOLERLO-LCYFTJDESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetaldehydes

Direct Parent

Phenylacetaldehydes

Alternative Parents

Substituents

Phenylacetaldehyde
Styrene
Enal
Alpha,beta-unsaturated aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0031855)
Cell membrane (HMDB: HMDB0031855)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031855)

Source

Endogenous

Endogenous (HMDB: HMDB0031855)

Plant

Plant (HMDB: HMDB0031855)
Theobroma cacao (HMDB: HMDB0031855)

Exogenous

Food

Food (HMDB: HMDB0031855)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0031855)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031855)

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	0.024 g/L	ALOGPS
logP	3.92	ALOGPS
logP	3.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.24 m³·mol⁻¹	ChemAxon
Polarizability	22.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	147.435	31661259
DarkChem	[M-H]-	145.224	31661259
DeepCCS	[M+H]+	145.199	30932474
DeepCCS	[M-H]-	142.841	30932474
DeepCCS	[M-2H]-	177.539	30932474
DeepCCS	[M+Na]+	152.787	30932474
AllCCS	[M+H]+	141.6	32859911
AllCCS	[M+H-H2O]+	137.4	32859911
AllCCS	[M+NH4]+	145.5	32859911
AllCCS	[M+Na]+	146.6	32859911
AllCCS	[M-H]-	146.0	32859911
AllCCS	[M+Na-2H]-	146.7	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.98 minutes	32390414
Predicted by Siyang on May 30, 2022	19.2442 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2656.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	686.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	261.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	430.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	847.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	875.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1651.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	666.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1671.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	555.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	512.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	586.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2-phenyl-2-hexenal	CC(C)C\C=C(\C=O)C1=CC=CC=C1	2020.1	Standard polar	33892256
5-Methyl-2-phenyl-2-hexenal	CC(C)C\C=C(\C=O)C1=CC=CC=C1	1484.0	Standard non polar	33892256
5-Methyl-2-phenyl-2-hexenal	CC(C)C\C=C(\C=O)C1=CC=CC=C1	1505.4	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 - 5-Methyl-2-phenyl-2-hexenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-2900000000-662e4da4693a66c4d5be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 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 - 5-Methyl-2-phenyl-2-hexenal 10V, Positive-QTOF	splash10-000i-1900000000-769480b62bf2dc652993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 20V, Positive-QTOF	splash10-0670-8900000000-4a02bb46ec83082b2dd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 40V, Positive-QTOF	splash10-0aor-9300000000-fc9248cfcdbf02ff1c63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 10V, Negative-QTOF	splash10-000i-0900000000-d082e5e1e1daf62cf599	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 20V, Negative-QTOF	splash10-000i-1900000000-367e83f1a7ed24c245c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 40V, Negative-QTOF	splash10-0693-9800000000-c13edbe84fbd48285fbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 10V, Negative-QTOF	splash10-000i-0900000000-5f1f5e7bad3e3c845a32	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 20V, Negative-QTOF	splash10-0a4i-0900000000-14ae9c244c8b58b8ccdc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 40V, Negative-QTOF	splash10-014i-2900000000-60289b73afeb5381d057	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 10V, Positive-QTOF	splash10-0f80-0900000000-b4de085fe1622f706d39	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 20V, Positive-QTOF	splash10-0pvi-4900000000-5e2112e885aa17ebc0a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-phenyl-2-hexenal 40V, Positive-QTOF	splash10-0f6x-9800000000-5f57a931e50f13f66d42	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB008539

KNApSAcK ID

Not Available

Chemspider ID

4521383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5370602

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 5-Methyl-2-phenyl-2-hexenal (HMDB0031855)

MOL for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

3D MOL for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

3D SDF for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

3D-SDF for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

PDB for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

3D PDB for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

SMILES for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

INCHI for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

Structure for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

3D Structure for HMDB0031855 (5-Methyl-2-phenyl-2-hexenal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra