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Showing metabocard for 2-Isopropyl-5-methyl-2-hexenal (HMDB0037161)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:16 UTC
Update Date2023-02-21 17:25:40 UTC
HMDB IDHMDB0037161
Secondary Accession Numbers
  • HMDB37161
Metabolite Identification
Common Name2-Isopropyl-5-methyl-2-hexenal
Description2-Isopropyl-5-methyl-2-hexenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Isopropyl-5-methyl-2-hexenal is a blueberry, green, and herbal tasting compound. 2-Isopropyl-5-methyl-2-hexenal has been detected, but not quantified in, several different foods, such as breakfast cereal, cereals and cereal products, cocoa and cocoa products, cocoa beans (Theobroma cacao), and fruits. This could make 2-isopropyl-5-methyl-2-hexenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Isopropyl-5-methyl-2-hexenal.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

  Mrv0541 02241218222D          

 11 10  0  0  0  0            999 V2000
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
Download

3D MOL for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

HMDB0037161
     RDKit          3D
2-Isopropyl-5-methyl-2-hexenal
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.6556    0.8034   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.3271    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.8775    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.0749   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.5493   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.0186   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.1338   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.6639   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.5627    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.5769    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.9536   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.1635   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.7766    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.8437   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1101    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.8319    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9040    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.8371    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.8704   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.7782   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -1.4246    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.5918   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.3904    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4220    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.2431    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.9688    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -0.0841   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.2510   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -1.7726   -0.4980 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  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 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 HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

  Mrv0541 02241218222D          

 11 10  0  0  0  0            999 V2000
   -1.4300    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037161

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+

> <INCHI_KEY>
IOLQAHFPDADCHJ-UXBLZVDNSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.886633512032418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.0642607120000003

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.366671613231055

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.2968

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-isopropyl-5-methylhex-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

HMDB0037161
     RDKit          3D
2-Isopropyl-5-methyl-2-hexenal
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.6556    0.8034   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.3271    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.8775    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -0.0749   -0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -0.5493   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -0.0186   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    1.1338   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.6639   -1.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.5627    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    0.5769    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -0.9536   -0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.1635   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324    0.7766    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    1.8437   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.1101    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.8319    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -0.9040    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.8371    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -0.8704   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645    0.7782   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -1.4246    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    1.5918   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -1.3904    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    1.4220    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.2431    2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    0.9688    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -0.0841   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.2510   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -1.7726   -0.4980 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  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
 10 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 HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.669   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.332   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.003   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.664   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.003  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.664   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.669   2.310   0.000  0.00  0.00           C+0
CONECT    1    2   10   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    1                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

COMPND    HMDB0037161
HETATM    1  C1  UNL     1       3.656   0.803  -0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.387   0.327   0.349  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.655  -0.877   1.215  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.385  -0.075  -0.730  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.126  -0.549  -0.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.042  -0.019  -0.330  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.225   1.134  -1.170  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.355   1.664  -1.366  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.287  -0.563   0.310  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.922   0.577   1.071  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.214  -0.954  -0.815  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.802   0.164  -1.234  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.532   0.777   0.344  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.461   1.844  -0.708  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.956   1.110   0.998  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.648  -0.832   1.700  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.885  -0.904   2.010  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.524  -1.837   0.645  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.859  -0.870  -1.388  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.265   0.778  -1.400  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.137  -1.425   0.520  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.402   1.592  -1.667  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.068  -1.390   1.003  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.211   1.422   1.239  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.322   0.243   2.070  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.803   0.969   0.523  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.862  -0.084  -1.036  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.668  -1.251  -1.731  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.898  -1.773  -0.498  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    6    7    9
CONECT    7    8    8   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

CC(C)C\C=C(/C=O)C(C)C
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INCHI for HMDB0037161 (2-Isopropyl-5-methyl-2-hexenal)

InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2E)-2-Isopropyl-5-methyl-2-hexenalHMDB
2,6-Dimethyl-3-formyl-3-hepteneHMDB
2-Isopropyl-3-isobutylacroleinHMDB
2-Isopropyl-5-methyl-2-hexen-1-alHMDB
2-Isopropyl-5-methylhex-2-enalHMDB
5-Methyl-2-(1-methylethyl)-2-hexen-1-alHMDB
5-Methyl-2-(1-methylethyl)-2-hexenalHMDB
5-Methyl-2-(1-methylethyl)-2-hexenal, 9ciHMDB
alpha-Isopropyl-beta-isobutylacroleinHMDB
cis-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
FEMA 3406HMDB
Isodihydroavandulyl aldehydeHMDB
Isodihydrolavandulyl aldehydeHMDB
Isodihydrovandulyl aldehydeHMDB
trans-5-Methyl-2-isopropyl-2-hexen-1-alHMDB
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(2Z)-5-methyl-2-(propan-2-yl)hex-2-enal
Traditional Name(2Z)-2-isopropyl-5-methylhex-2-enal
CAS Registry Number35158-25-9
SMILES
CC(C)C\C=C(/C=O)C(C)C
InChI Identifier
InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h6-9H,5H2,1-4H3/b10-6+
InChI KeyIOLQAHFPDADCHJ-UXBLZVDNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016156
KNApSAcK IDNot Available
Chemspider ID10301919
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5892299
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .