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Showing metabocard for (R)-Citronellal (HMDB0035820)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:50:37 UTC
Update Date2023-02-21 17:24:55 UTC
HMDB IDHMDB0035820
Secondary Accession Numbers
  • HMDB35820
Metabolite Identification
Common Name(R)-Citronellal
Description(R)-Citronellal belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (R)-citronellal is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on (R)-Citronellal.
Structure
Data?1677000295
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035820 ((R)-Citronellal)


  Mrv1652309272007402D          

 11 10  0  0  0  0            999 V2000
10000.651210000.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.366310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.079510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.794610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.222910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.936610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.222410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.507810000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.651210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035820 ((R)-Citronellal)

HMDB0035842
     RDKit          3D
(S)-Citronellal
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.0844   -0.5764   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.0649    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.8649    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -0.0210    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.7635    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    0.2285   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.3958   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5530   -1.4491    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.7336   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    1.5252    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3736    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.2111   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -0.9592   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.4341   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    1.2465    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    1.7144    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.2558    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    0.4911    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.4841    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.3417   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.0129   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.7139    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.8425   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.4418   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -1.4545    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -1.3487    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    1.3740   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.3344   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.3675    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0035820 ((R)-Citronellal)


  Mrv1652309272007402D          

 11 10  0  0  0  0            999 V2000
10000.651210000.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.366310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.079510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.794610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.222910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.936610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.222410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.507810000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.651210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035820

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@H](CCC=C(C)C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
NEHNMFOYXAPHSD-SNVBAGLBSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17573127849107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,7-dimethyloct-6-enal

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.709875916666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.324015468474656

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9503143064911965

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.297399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(+)-citronellal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035820 ((R)-Citronellal)

HMDB0035842
     RDKit          3D
(S)-Citronellal
 29 28  0  0  0  0  0  0  0  0999 V2000
    3.0844   -0.5764   -1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.0649    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8273    0.8649    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -0.0210    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -0.7635    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168    0.2285   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.3958   -0.5663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5530   -1.4491    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.7336   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    1.5252    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3736    0.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.2111   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -0.9592   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.4341   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    1.2465    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    1.7144    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395    0.2558    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    0.4911    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.4841    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.3417   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331    1.0129   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.7139    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.8425   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.4418   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -1.4545    0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -1.3487    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    1.3740   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.3344   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.3675    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  6
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END
Download

PDB for HMDB0035820 ((R)-Citronellal)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.8828667.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.2178666.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.5488667.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8671.8838666.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.2148667.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8674.5498666.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8673.2148669.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8666.5488666.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.2158667.514   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8663.8818666.747   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8667.8828669.055   0.000  0.00  0.00           C+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0035820 ((R)-Citronellal)

COMPND    HMDB0035820
HETATM    1  C1  UNL     1      -4.005   1.067   0.306  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.761   0.246   0.215  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.735  -0.938  -0.665  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.705   0.575   0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.470  -0.245   0.818  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.649   0.667   0.307  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.909  -0.144   0.206  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.685  -1.289  -0.759  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.992   0.764  -0.343  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.258  -0.030  -0.450  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.288   0.470  -0.867  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.745   2.107   0.632  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.515   1.122  -0.676  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.677   0.632   1.049  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.660  -0.978  -1.260  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.616  -1.869  -0.063  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.878  -0.874  -1.390  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.713   1.440   1.559  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.206  -0.610   1.841  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.590  -1.117   0.172  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.386   1.017  -0.700  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.766   1.531   0.967  1.00  0.00           H  
HETATM   23  H12 UNL     1       2.225  -0.503   1.194  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.662  -2.249  -0.191  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.764  -1.130  -1.355  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.525  -1.314  -1.492  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.695   1.097  -1.369  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.166   1.629   0.299  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.306  -1.074  -0.163  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8    9   23
CONECT    8   24   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
END
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SMILES for HMDB0035820 ((R)-Citronellal)

C[C@H](CCC=C(C)C)CC=O
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INCHI for HMDB0035820 ((R)-Citronellal)

InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3R)-(+)-CitronellalChEBI
(3R)-3,7-Dimethyl-6-octenalChEBI
(R)-3,7-Dimethyl-6-octenalChEBI
(R)-3,7-Dimethyloct-6-enalChEBI
(+)-CitronellalHMDB
(3R)-3,7-Dimethyloct-6-enalHMDB
(R)-(+)-CitronellalHMDB
3,7-Dimethyl-(3R)-6-octenalHMDB
(R)-CitronellalPhytoBank
d-CitronellalPhytoBank
3,7-Dimethyl-6-octenalPhytoBank
(±)-CitronellalPhytoBank
2,3-DihydrocitralPhytoBank
2,6-Dimethylhept-5-enecarboxaldehydePhytoBank
3,7-Dimethyloct-6-en-1-alPhytoBank
RhodinalPhytoBank
dl-CitronellalPhytoBank
beta-CitronellalPhytoBank
β-CitronellalPhytoBank
Chemical FormulaC10H18O
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
IUPAC Name(3R)-3,7-dimethyloct-6-enal
Traditional Name(R)-(+)-citronellal
CAS Registry Number2385-77-5
SMILES
C[C@H](CCC=C(C)C)CC=O
InChI Identifier
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
InChI KeyNEHNMFOYXAPHSD-SNVBAGLBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point207.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility38.94 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.83Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP3.25ALOGPS
logP2.71ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)18.32ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.26231661259
DarkChem[M-H]-138.05331661259
DeepCCS[M+H]+140.98630932474
DeepCCS[M-H]-137.56730932474
DeepCCS[M-2H]-174.51430932474
DeepCCS[M+Na]+150.05230932474
AllCCS[M+H]+137.732859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.632859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-141.032859911
AllCCS[M+HCOO]-143.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-CitronellalC[C@H](CCC=C(C)C)CC=O1491.4Standard polar33892256
(R)-CitronellalC[C@H](CCC=C(C)C)CC=O1125.3Standard non polar33892256
(R)-CitronellalC[C@H](CCC=C(C)C)CC=O1158.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Citronellal,1TMS,isomer #1CC(C)=CCC[C@@H](C)C=CO[Si](C)(C)C1320.5Semi standard non polar33892256
(R)-Citronellal,1TMS,isomer #1CC(C)=CCC[C@@H](C)C=CO[Si](C)(C)C1303.5Standard non polar33892256
(R)-Citronellal,1TBDMS,isomer #1CC(C)=CCC[C@@H](C)C=CO[Si](C)(C)C(C)(C)C1540.1Semi standard non polar33892256
(R)-Citronellal,1TBDMS,isomer #1CC(C)=CCC[C@@H](C)C=CO[Si](C)(C)C(C)(C)C1522.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Citronellal GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mo-9400000000-66027f2c2237a17f44372017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Citronellal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Citronellal 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 - (R)-Citronellal 10V, Positive-QTOFsplash10-0a4i-1900000000-facaeed6253aef58db1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 20V, Positive-QTOFsplash10-0aor-9700000000-246e147d68730886b9362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 40V, Positive-QTOFsplash10-0ldl-9000000000-a497aaf732131b397f9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 10V, Negative-QTOFsplash10-0udi-0900000000-804231e21b402460f30f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 20V, Negative-QTOFsplash10-0udi-2900000000-e11d5a0124399999066a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 40V, Negative-QTOFsplash10-0006-9300000000-55b14a46099707c2eeb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 10V, Negative-QTOFsplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 20V, Negative-QTOFsplash10-0h90-0900000000-399caab2275c277c7c122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 40V, Negative-QTOFsplash10-01tc-9000000000-4f5c5668195b4a69808e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 10V, Positive-QTOFsplash10-05o3-9100000000-f88a67993a6d30f736f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 20V, Positive-QTOFsplash10-00lu-9000000000-069ce8d3e8f400ae43842021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Citronellal 40V, Positive-QTOFsplash10-0006-9000000000-a86a178bcdeaecf8351d2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014582
KNApSAcK IDC00003037
Chemspider ID67959
KEGG Compound IDC09848
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75427
PDB IDNot Available
ChEBI ID299
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1106481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yoshida N, Takada T, Yamamura Y, Adachi I, Suzuki H, Kawakami J: Inhibitory effects of terpenoids on multidrug resistance-associated protein 2- and breast cancer resistance protein-mediated transport. Drug Metab Dispos. 2008 Jul;36(7):1206-11. doi: 10.1124/dmd.107.019513. Epub 2008 Apr 24. [PubMed:18436619 ]
  2. Yoshida N, Takagi A, Kitazawa H, Kawakami J, Adachi I: Effects of citronellal, a monoterpenoid in Zanthoxyli Fructus, on the intestinal absorption of digoxin in vitro and in vivo. J Pharm Sci. 2006 Mar;95(3):552-60. [PubMed:16419049 ]
  3. Chavan SP, Thakkar M, Jogdand GF, Kalkote UR: First enantiospecific synthesis of (-)-parvifoline and (-)-curcuquinone. J Org Chem. 2006 Nov 10;71(23):8986-8. [PubMed:17081038 ]
  4. Yoshida N, Koizumi M, Adachi I, Kawakami J: Inhibition of P-glycoprotein-mediated transport by terpenoids contained in herbal medicines and natural products. Food Chem Toxicol. 2006 Dec;44(12):2033-9. Epub 2006 Jul 10. [PubMed:16904803 ]
  5. Yoshida N, Takagi A, Kitazawa H, Kawakami J, Adachi I: Inhibition of P-glycoprotein-mediated transport by extracts of and monoterpenoids contained in Zanthoxyli fructus. Toxicol Appl Pharmacol. 2005 Dec 1;209(2):167-73. [PubMed:15890377 ]
  6. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  7. 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 ]
  8. 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 ]
  9. 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 ]
  10. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  11. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.