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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:01:20 UTC

Update Date

2023-02-21 17:26:03 UTC

HMDB ID

HMDB0037763

Secondary Accession Numbers

HMDB37763

Metabolite Identification

Common Name

xi-3-(4-Isopropylphenyl)-2-methylpropanal

Description

xi-3-(4-Isopropylphenyl)-2-methylpropanal, also known as cyclamen aldehyde, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on xi-3-(4-Isopropylphenyl)-2-methylpropanal.

Structure

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

HMDB0037763
     RDKit          3D
xi-3-(4-Isopropylphenyl)-2-methylpropanal
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.2669   -0.0911   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.5332    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.4821    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.2846    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2082    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.2206    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.2381   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.2099   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.2140   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.2840   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -0.3857    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.9636   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.7920    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.7851    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5722   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.2284   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.0495   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.6166    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.2609    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.2498    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.2466    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0583   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.0424   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -1.1889   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5601    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2434    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.6284   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    1.2062   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.8344   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.7839   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.5869    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.6055    1.7620 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
M  END


  Mrv0541 02241208252D          

 14 14  0  0  0  0            999 V2000
   -0.3700   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037763

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC=C(C=C1)C(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

> <INCHI_KEY>
ZFNVDHOSLNRHNN-UHFFFAOYSA-N

> <FORMULA>
C13H18O

> <MOLECULAR_WEIGHT>
190.2814

> <EXACT_MASS>
190.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.815898425021537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-[4-(propan-2-yl)phenyl]propanal

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6849419470000013

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.818165253439044

> <JCHEM_PKA_STRONGEST_BASIC>
-7.021715808892327

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
59.80649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclamen aldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037763
     RDKit          3D
xi-3-(4-Isopropylphenyl)-2-methylpropanal
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.2669   -0.0911   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.5332    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.4821    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.2846    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2082    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.2206    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.2381   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.2099   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.2140   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.2840   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -0.3857    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.9636   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.7920    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.7851    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5722   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.2284   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.0495   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.6166    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.2609    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.2498    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.2466    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0583   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.0424   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -1.1889   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5601    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2434    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.6284   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    1.2062   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.8344   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.7839   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.5869    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.6055    1.7620 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
M  END

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      -0.691  -2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.693  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.693  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.691   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.077  -0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.077  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.924  -2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.310  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.541  -2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.694  -0.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.308   0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.308   2.309   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.310  -0.001   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.694   0.769   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0037763
HETATM    1  C1  UNL     1      -3.267  -0.091  -1.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.225   0.533   0.363  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.589   0.482   0.921  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.409   1.285   0.555  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.289  -0.208   1.293  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.896  -0.221   0.779  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.464  -1.238  -0.044  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.847  -1.210  -0.501  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.738  -0.214  -0.171  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.110  -0.284  -0.714  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.158  -0.386   0.364  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.318   0.964  -1.555  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.294   0.792   0.649  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.016   0.785   1.119  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.860   0.572  -1.666  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.263  -0.228  -1.446  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.836  -1.049  -0.931  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.948   1.617   0.292  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.847  -0.261   1.645  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.349   0.250   2.301  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.630  -1.247   1.395  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.131  -2.058  -0.340  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.144  -2.042  -1.154  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.205  -1.189  -1.343  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.299   0.560   0.916  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.915  -1.243   1.019  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.118  -0.628  -0.138  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.412   1.206  -1.506  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.783   1.834  -1.166  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.994   0.784  -2.603  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.989   1.587   0.918  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.306   1.606   1.762  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    5   18
CONECT    3    4    4   19
CONECT    5    6   20   21
CONECT    6    7    7   14
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   13
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
CONECT   13   14   14   31
CONECT   14   32
END

HMDB0037763
     RDKit          3D
xi-3-(4-Isopropylphenyl)-2-methylpropanal
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.2669   -0.0911   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246    0.5332    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5889    0.4821    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4088    1.2846    0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2082    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -0.2206    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -1.2381   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -1.2099   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.2140   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096   -0.2840   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -0.3857    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.9636   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.7920    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    0.7851    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.5722   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.2284   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.0495   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.6166    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469   -0.2609    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    0.2498    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299   -1.2466    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306   -2.0583   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440   -2.0424   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -1.1889   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.5601    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.2434    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.6284   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    1.2062   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.8344   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    0.7839   -2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.5869    0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.6055    1.7620 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
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclamen aldehyde	MeSH

Chemical Formula

C₁₃H₁₈O

Average Molecular Weight

190.2814

Monoisotopic Molecular Weight

190.135765198

IUPAC Name

2-methyl-3-[4-(propan-2-yl)phenyl]propanal

Traditional Name

cyclamen aldehyde

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=C(C=C1)C(C)C)C=O

InChI Identifier

InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3

InChI Key

ZFNVDHOSLNRHNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Phenylpropane
Cumene
Benzenoid
Monocyclic benzene moiety
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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037763)
Membrane (HMDB: HMDB0037763)

Source

Endogenous

Endogenous (HMDB: HMDB0037763)

Exogenous

Exogenous (HMDB: HMDB0037763)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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	0.015 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.68	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.82	ChemAxon
pKa (Strongest Basic)	-7	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	59.81 m³·mol⁻¹	ChemAxon
Polarizability	22.82 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]+	145.693	31661259
DarkChem	[M-H]-	144.395	31661259
DeepCCS	[M+H]+	146.515	30932474
DeepCCS	[M-H]-	144.157	30932474
DeepCCS	[M-2H]-	178.952	30932474
DeepCCS	[M+Na]+	153.637	30932474
AllCCS	[M+H]+	142.6	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	148.6	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	150.4	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.	8.04 minutes	32390414
Predicted by Siyang on May 30, 2022	19.1895 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2474.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	698.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	264.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	439.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	382.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	878.7 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	882.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1645.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	697.8 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	1763.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	508.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.5 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
xi-3-(4-Isopropylphenyl)-2-methylpropanal	CC(CC1=CC=C(C=C1)C(C)C)C=O	1988.5	Standard polar	33892256
xi-3-(4-Isopropylphenyl)-2-methylpropanal	CC(CC1=CC=C(C=C1)C(C)C)C=O	1402.1	Standard non polar	33892256
xi-3-(4-Isopropylphenyl)-2-methylpropanal	CC(CC1=CC=C(C=C1)C(C)C)C=O	1430.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
xi-3-(4-Isopropylphenyl)-2-methylpropanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CC1=CC=C(C(C)C)C=C1	1671.4	Semi standard non polar	33892256
xi-3-(4-Isopropylphenyl)-2-methylpropanal,1TMS,isomer #1	CC(=CO[Si](C)(C)C)CC1=CC=C(C(C)C)C=C1	1596.7	Standard non polar	33892256
xi-3-(4-Isopropylphenyl)-2-methylpropanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C(C)C)C=C1	1902.5	Semi standard non polar	33892256
xi-3-(4-Isopropylphenyl)-2-methylpropanal,1TBDMS,isomer #1	CC(=CO[Si](C)(C)C(C)(C)C)CC1=CC=C(C(C)C)C=C1	1809.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal EI-B (Non-derivatized)	splash10-00lu-4900000000-390e75a8bec4be806299	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal EI-B (Non-derivatized)	splash10-00lu-4900000000-390e75a8bec4be806299	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00pi-2900000000-1a7677de18e78dfd693a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 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 - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Positive-QTOF	splash10-0006-0900000000-5b306ae3d9a482f935cf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Positive-QTOF	splash10-006x-4900000000-2c349ef25de5c0b6360a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Positive-QTOF	splash10-066u-5900000000-e31de6df4039bd6dc169	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Negative-QTOF	splash10-000i-0900000000-592b63ad33b91db00f88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Negative-QTOF	splash10-000i-0900000000-2500e41633dd58257214	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Negative-QTOF	splash10-0a4i-9400000000-a2335bb1ea1764191186	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Negative-QTOF	splash10-000i-0900000000-f771741f9c23be51c7b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Negative-QTOF	splash10-01q9-0900000000-54d1a5dbf8dacbb8508a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Negative-QTOF	splash10-014i-2900000000-f16d1de65a20f0e83e79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 10V, Positive-QTOF	splash10-006x-5900000000-6532547e1a7feee5d05f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 20V, Positive-QTOF	splash10-00kf-6900000000-7667bdba826c36e06197	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - xi-3-(4-Isopropylphenyl)-2-methylpropanal 40V, Positive-QTOF	splash10-00kf-9700000000-18ede5ce6a708bfc930e	2021-09-23	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

Extracellular
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

FDB019240

KNApSAcK ID

C00055787

Chemspider ID

451801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

517827

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for xi-3-(4-Isopropylphenyl)-2-methylpropanal (HMDB0037763)

MOL for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

3D MOL for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

3D SDF for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

3D-SDF for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

PDB for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

3D PDB for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

SMILES for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

INCHI for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

Structure for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

3D Structure for HMDB0037763 (xi-3-(4-Isopropylphenyl)-2-methylpropanal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra