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Showing metabocard for Limonene aldehyde (HMDB0030252)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:43 UTC
Update Date2022-03-07 02:52:29 UTC
HMDB IDHMDB0030252
Secondary Accession Numbers
  • HMDB30252
Metabolite Identification
Common NameLimonene aldehyde
DescriptionLimonene aldehyde belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a significant number of articles have been published on Limonene aldehyde.
Structure
Data?1563861959
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030252 (Limonene aldehyde)


  Mrv0541 05061305072D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for HMDB0030252 (Limonene aldehyde)

HMDB0030252
     RDKit          3D
Limonene aldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.9452    0.5959   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.0120   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.6670   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -1.2043   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.0163   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -0.3382    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.9809   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.8903    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    0.5340    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.4024   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    0.7417    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1382    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    1.6997   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    0.3540   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.1926    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.8279   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -1.6900   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -1.9107    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.6933   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.0066    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.2591   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.9510   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.3175   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6001   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.3889    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.3686    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.8145    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.6612    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.8364    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.8859    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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3D SDF for HMDB0030252 (Limonene aldehyde)


  Mrv0541 05061305072D          

 12 12  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030252

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC=O)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3

> <INCHI_KEY>
VJYFMQREUJXCQV-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.208233760642464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylcyclohex-3-en-1-yl)butanal

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5331691103333336

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.90332865928356

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950540801610852

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
52.0438

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylcyclohex-3-en-1-yl)butanal

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030252 (Limonene aldehyde)

HMDB0030252
     RDKit          3D
Limonene aldehyde
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.9452    0.5959   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051    0.0120   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   -0.6670   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -1.2043   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    0.0163   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -0.3382    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.9809   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.8903    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    0.5340    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.4024   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    0.7417    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    0.1382    1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    1.6997   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    0.3540   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.1926    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -0.8279   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571   -1.6900   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -1.9107    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.6933   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -1.0066    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -1.2591   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299   -1.9510   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -0.3175   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    1.6001   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    1.3889    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.3686    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759    1.8145    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733    0.6612    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302   -0.8364    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.8859    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  5 11  1  0
 11 12  1  0
 12  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
M  END
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PDB for HMDB0030252 (Limonene aldehyde)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   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  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   11                                                       
CONECT    6    4   11                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1    3    4                                                  
CONECT   10    2    7   11                                                  
CONECT   11    5    6   10                                                  
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0030252 (Limonene aldehyde)

COMPND    HMDB0030252
HETATM    1  C1  UNL     1       3.945   0.596  -0.198  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.605   0.012  -0.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.010  -0.667  -0.976  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.640  -1.204  -0.623  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168   0.016  -0.240  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.604  -0.338   0.083  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.249  -0.981  -1.130  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.409   0.890   0.419  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.814   0.534   0.734  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.687   0.402  -0.089  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.492   0.742   0.912  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.845   0.138   1.275  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.888   1.700  -0.116  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.304   0.354  -1.204  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.704   0.193   0.515  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.461  -0.828  -1.948  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.257  -1.690  -1.532  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.774  -1.911   0.224  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.161   0.693  -1.120  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.613  -1.007   0.938  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.299  -1.259  -0.901  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.730  -1.951  -1.300  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.239  -0.318  -1.995  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.434   1.600  -0.442  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.992   1.389   1.312  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.129   0.369   1.775  1.00  0.00           H  
HETATM   27  H15 UNL     1       0.676   1.814   0.697  1.00  0.00           H  
HETATM   28  H16 UNL     1      -0.173   0.661   1.809  1.00  0.00           H  
HETATM   29  H17 UNL     1       1.730  -0.836   1.793  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.368   0.886   1.909  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5   17   18
CONECT    5    6   11   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8    9   24   25
CONECT    9   10   10   26
CONECT   11   12   27   28
CONECT   12   29   30
END
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SMILES for HMDB0030252 (Limonene aldehyde)

CC(CC=O)C1CCC(C)=CC1
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INCHI for HMDB0030252 (Limonene aldehyde)

InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Methylcyclohex-3-en-1-yl)butyraldehydeHMDB
b,4-Dimethyl-3-cyclohexene-1-propanal, 9ciHMDB
beta,4-Dimethyl-3-cyclohexene-1-propanalHMDB
beta,4-Dimethylcyclohex-3-ene-1-propan-1-alHMDB
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name3-(4-methylcyclohex-3-en-1-yl)butanal
Traditional Name3-(4-methylcyclohex-3-en-1-yl)butanal
CAS Registry Number6784-13-0
SMILES
CC(CC=O)C1CCC(C)=CC1
InChI Identifier
InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3
InChI KeyVJYFMQREUJXCQV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point234.00 to 236.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility33.93 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.394 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP3.24ALOGPS
logP2.53ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability20.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.47231661259
DarkChem[M-H]-135.36331661259
DeepCCS[M+H]+139.12930932474
DeepCCS[M-H]-136.02630932474
DeepCCS[M-2H]-172.83430932474
DeepCCS[M+Na]+148.37130932474
AllCCS[M+H]+138.432859911
AllCCS[M+H-H2O]+134.132859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-146.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Limonene aldehydeCC(CC=O)C1CCC(C)=CC11757.5Standard polar33892256
Limonene aldehydeCC(CC=O)C1CCC(C)=CC11267.3Standard non polar33892256
Limonene aldehydeCC(CC=O)C1CCC(C)=CC11330.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Limonene aldehyde,1TMS,isomer #1CC1=CCC(C(C)C=CO[Si](C)(C)C)CC11484.6Semi standard non polar33892256
Limonene aldehyde,1TMS,isomer #1CC1=CCC(C(C)C=CO[Si](C)(C)C)CC11423.1Standard non polar33892256
Limonene aldehyde,1TBDMS,isomer #1CC1=CCC(C(C)C=CO[Si](C)(C)C(C)(C)C)CC11713.9Semi standard non polar33892256
Limonene aldehyde,1TBDMS,isomer #1CC1=CCC(C(C)C=CO[Si](C)(C)C(C)(C)C)CC11649.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Limonene aldehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdk-9500000000-69a867fd6c408e7c57fd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Limonene aldehyde GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 10V, Positive-QTOFsplash10-014i-1900000000-f433c79dade3094b930e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 20V, Positive-QTOFsplash10-01bd-9800000000-4076bab6feff3497204c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 40V, Positive-QTOFsplash10-0uxr-9200000000-970d95e38947942794f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 10V, Negative-QTOFsplash10-014i-0900000000-ad94616460c8ab2c7fd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 20V, Negative-QTOFsplash10-014i-2900000000-70a701941da61f320c562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 40V, Negative-QTOFsplash10-0006-9600000000-c49adc9fccc73d9ea8662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 10V, Negative-QTOFsplash10-014i-0900000000-9c71f6944c2036211ce82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 20V, Negative-QTOFsplash10-00xr-1900000000-263a5d76f34e13a3ff9b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 40V, Negative-QTOFsplash10-0006-9400000000-85cbf8b1ec5263d2d4002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 10V, Positive-QTOFsplash10-00dj-7900000000-190e68a70b91a29e8abb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 20V, Positive-QTOFsplash10-0595-9200000000-d09d27f5fc97f9a868d52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Limonene aldehyde 40V, Positive-QTOFsplash10-0006-9000000000-b821a0fafb5bde09409e2021-09-23Wishart LabView Spectrum
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 IDFDB002076
KNApSAcK IDNot Available
Chemspider ID99569
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound110923
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.