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Showing metabocard for L-Citronellol (HMDB0035094)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 20:02:14 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035094
Secondary Accession Numbers
  • HMDB35094
Metabolite Identification
Common NameL-Citronellol
DescriptionL-Citronellol is found in herbs and spices, as well as bilberry. L-Citronellol is a constituent of geranium and citronella oils, and is obtained mainly from geranium oil or synthetically. Citronellol occurs in many essential oils, usually as a partial racemate. It is used as a flavour in citrus compositions. Citronellol, or dihydrogeraniol, is a natural acyclic monoterpenoid. Both enantiomers occur in nature. L-Citronellol is found in the oils of rose (18-55%) and Pelargonium geraniums. (Wikipedia )
Structure
Data?1563862664
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035094 (L-Citronellol)


  Mrv1652309272007402D          

 11 10  0  0  0  0            999 V2000
10001.371210000.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.656010000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.940610000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.226310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.797410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.086410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.799510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.514710000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.371210001.2792    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  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035094 (L-Citronellol)

HMDB0035094
     RDKit          3D
L-Citronellol
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2591    0.2680    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.0133   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.3552   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    0.1219   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4988   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.6450   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.4115    0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3959   -1.6396    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.7774   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.9503    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.0355    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.0928    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.2962    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.4263    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.5756   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.8889   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.0144   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.0690   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    0.6632    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.4514   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.8450   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.5386    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.2475    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.5755   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.7249    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.5685    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.6293   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    1.7124   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.0451    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.0496    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    1.7692   -0.3822 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  1  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  1
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END
Download

3D SDF for HMDB0035094 (L-Citronellol)


  Mrv1652309272007402D          

 11 10  0  0  0  0            999 V2000
10001.371210000.4542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.656010000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.940610000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.226310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.797410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.511710001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.086410000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.799510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.514710000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.371210001.2792    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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035094

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1

> <INCHI_KEY>
QMVPMAAFGQKVCJ-JTQLQIEISA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.269

> <EXACT_MASS>
156.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
20.098591710228593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,7-dimethyloct-6-en-1-ol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.752055317333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.10979181623922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595769654

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.48609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-citronellol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035094 (L-Citronellol)

HMDB0035094
     RDKit          3D
L-Citronellol
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2591    0.2680    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.0133   -0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.3552   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424    0.1219   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4988   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.6450   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -0.4115    0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3959   -1.6396    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.7774   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    0.9503    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.0355    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.0928    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.2962    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908   -0.4263    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.5756   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.8889   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.0144   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.0690   -2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    0.6632    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    1.4514   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -0.8450   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.5386    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305   -0.2475    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.5755   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -1.7249    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.5685    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    0.6293   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023    1.7124   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    0.0451    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    1.0496    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    1.7692   -0.3822 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  1  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  1
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0035094 (L-Citronellol)

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    8669.2268667.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8667.8918666.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8666.5568667.514   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8665.2228666.747   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8663.8898667.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8662.5558666.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.8898669.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8670.5618666.747   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8671.8928667.514   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8673.2278666.747   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8669.2268669.055   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 HMDB0035094 (L-Citronellol)

COMPND    HMDB0035094
HETATM    1  C1  UNL     1       3.259   0.268   0.986  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.132   0.013  -0.462  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.332  -0.355  -1.241  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.942   0.122  -1.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.732   0.499  -0.215  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.241  -0.645  -0.348  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.519  -0.412   0.420  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.396  -1.640   0.194  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.278   0.777  -0.121  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.542   0.950   0.695  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.289   2.035   0.243  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.308   0.093   1.339  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.972   1.296   1.243  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.591  -0.426   1.569  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.874   0.576  -1.478  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.090  -0.889  -2.176  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.955  -1.014  -0.593  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.871  -0.069  -2.090  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.037   0.663   0.821  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.306   1.451  -0.615  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.450  -0.845  -1.404  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.245  -1.539   0.101  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.331  -0.248   1.494  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.930  -1.576  -0.773  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.158  -1.725   1.022  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.780  -2.569   0.194  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.544   0.629  -1.193  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.702   1.712  -0.057  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.194   0.045   0.576  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.286   1.050   1.761  1.00  0.00           H  
HETATM   31  H20 UNL     1      -5.006   1.769  -0.382  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   29   30
CONECT   11   31
END
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SMILES for HMDB0035094 (L-Citronellol)

C[C@H](CCO)CCC=C(C)C
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INCHI for HMDB0035094 (L-Citronellol)

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(-)-3,7-Dimethyloct-6-en-1-olChEBI
(-)-CitronellolChEBI
(S)-3,7-Dimethyl-6-octen-1-olChEBI
L-CitronellolChEBI
(-)-(S)-CitronellolHMDB
(-)-beta-CitronellolHMDB
(-)-β-CitronellolHMDB
(3S)-3,7-Dimethyl-6-octen-1-olHMDB
(S)-(-)-CitronellolHMDB
(S)-(-)-beta-CitronellolHMDB
(S)-(-)-β-CitronellolHMDB
(S)-CitronellolHMDB
(S)-beta-CitronellolHMDB
(S)-β-CitronellolHMDB
l-CitronellolHMDB
(-)-3,7-Dimethyl-6-octen-1-olPhytoBank
3,7-Dimethyl-6-octen-1-olPhytoBank
(±)-3,7-Dimethyl-6-octen-1-olPhytoBank
(±)-CitronellolPhytoBank
(±)-beta-CitronellolPhytoBank
(±)-β-CitronellolPhytoBank
1-Hydroxy-3,7-dimethyl-6-octenePhytoBank
2,3-DihydrogeraniolPhytoBank
2,6-Dimethyl-2-octen-8-olPhytoBank
dl-CitronellolPhytoBank
DihydrogeraniolPhytoBank
beta-CitronellolPhytoBank
β-CitronellolPhytoBank
Chemical FormulaC10H20O
Average Molecular Weight156.269
Monoisotopic Molecular Weight156.151415264
IUPAC Name(3S)-3,7-dimethyloct-6-en-1-ol
Traditional Name(-)-citronellol
CAS Registry Number7540-51-4
SMILES
C[C@H](CCO)CCC=C(C)C
InChI Identifier
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1
InChI KeyQMVPMAAFGQKVCJ-JTQLQIEISA-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
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point225.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility105.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.239 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP3.48ALOGPS
logP2.75ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.49 m³·mol⁻¹ChemAxon
Polarizability20.1 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
DeepCCS[M+H]+141.25230932474
DeepCCS[M-H]-138.58230932474
DeepCCS[M-2H]-174.44130932474
DeepCCS[M+Na]+149.37930932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.732859911
AllCCS[M-H]-141.532859911
AllCCS[M+Na-2H]-143.732859911
AllCCS[M+HCOO]-146.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-CitronellolC[C@H](CCO)CCC=C(C)C1728.6Standard polar33892256
L-CitronellolC[C@H](CCO)CCC=C(C)C1197.7Standard non polar33892256
L-CitronellolC[C@H](CCO)CCC=C(C)C1207.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Citronellol,1TMS,isomer #1CC(C)=CCC[C@H](C)CCO[Si](C)(C)C1307.2Semi standard non polar33892256
L-Citronellol,1TBDMS,isomer #1CC(C)=CCC[C@H](C)CCO[Si](C)(C)C(C)(C)C1521.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Citronellol GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Citronellol 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 - L-Citronellol 10V, Positive-QTOFsplash10-052r-1900000000-9f559c6b6bae07c699782016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 20V, Positive-QTOFsplash10-052r-8900000000-f8c3d1ff7e6f87d6e43d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 40V, Positive-QTOFsplash10-066u-9100000000-8ae7fa4f01b76f1eed162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 10V, Negative-QTOFsplash10-0a4i-0900000000-82f8313ff8eb7c68242b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 20V, Negative-QTOFsplash10-056r-0900000000-de94d5335c77bdb5afcf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 40V, Negative-QTOFsplash10-0a6u-9800000000-b04acf4b20ad462747962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 10V, Positive-QTOFsplash10-05o0-9200000000-e66f9e249b523e6771bb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 20V, Positive-QTOFsplash10-053r-9000000000-6e0012cc1ab177db56c02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 40V, Positive-QTOFsplash10-0006-9000000000-97567d47518fef28ec282021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 20V, Negative-QTOFsplash10-0ab9-0900000000-4432dcd3f704b4a61b302021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Citronellol 40V, Negative-QTOFsplash10-014i-9400000000-fe45ce059cb434ed5e0c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-17960.919 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-717668.852 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013723
KNApSAcK IDC00000844
Chemspider ID7505
KEGG Compound IDC11386
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCitronellol
METLIN IDNot Available
PubChem Compound7793
PDB IDNot Available
ChEBI ID88
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057001
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.