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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:38 UTC

Update Date

2023-02-21 17:19:28 UTC

HMDB ID

HMDB0030083

Secondary Accession Numbers

HMDB30083

Metabolite Identification

Common Name

(±)-Hydroxycitronellol

Description

(±)-Hydroxycitronellol, also known as hydroxydihydrocitronellol, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-hydroxycitronellol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-Hydroxycitronellol.

Structure

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

HMDB0030083
     RDKit          3D
(±)-Hydroxycitronellol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.0534   -1.4657    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -0.4652   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6764    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.7973   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.4067   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.0400   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.1498   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8770   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.2311    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -1.0077    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.2261    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.2726   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3325    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.4685    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.3744    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.8898   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.0524    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.2894    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    1.4387   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    2.5950   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.8990   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.6320    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.5988   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.8666    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.6471   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.2248   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.8180   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.4401    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0705    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -2.0433    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    1.6161   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8470    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.4234    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.1066    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

HMDB0030083
     RDKit          3D
(±)-Hydroxycitronellol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.0534   -1.4657    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -0.4652   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6764    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.7973   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.4067   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.0400   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.1498   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8770   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.2311    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -1.0077    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.2261    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.2726   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3325    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.4685    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.3744    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.8898   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.0524    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.2894    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    1.4387   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    2.5950   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.8990   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.6320    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.5988   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.8666    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.6471   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.2248   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.8180   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.4401    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0705    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -2.0433    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    1.6161   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8470    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.4234    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.1066    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

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       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.105   1.334   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    8    9                                                       
CONECT    7    4   10                                                       
CONECT    8    6   11                                                       
CONECT    9    1    5    6                                                  
CONECT   10    2    3    7   12                                             
CONECT   11    8                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030083
HETATM    1  C1  UNL     1      -2.053  -1.466   0.793  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.963  -0.465  -0.361  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.852   0.676   0.061  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.948   1.797  -0.893  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.736   2.407  -1.103  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.543   0.040  -0.506  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.347  -1.150  -0.756  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.773  -0.877  -0.928  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.537  -0.231   0.156  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.548  -1.008   1.460  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.254   1.226   0.370  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.886  -0.273  -0.298  1.00  0.00           O  
HETATM   13  H1  UNL     1      -1.245  -1.332   1.517  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.063  -2.469   0.311  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.017  -1.374   1.337  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.298  -0.890  -1.307  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.432   1.052   1.047  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.869   0.289   0.384  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.356   1.439  -1.879  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.650   2.595  -0.557  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.498   2.899  -0.268  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.324   0.632   0.367  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.533   0.599  -1.488  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.168  -1.867   0.073  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.063  -1.647  -1.660  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.902  -0.225  -1.844  1.00  0.00           H  
HETATM   27  H15 UNL     1       2.301  -1.818  -1.199  1.00  0.00           H  
HETATM   28  H16 UNL     1       1.951  -0.440   2.235  1.00  0.00           H  
HETATM   29  H17 UNL     1       3.565  -1.071   1.905  1.00  0.00           H  
HETATM   30  H18 UNL     1       2.195  -2.043   1.346  1.00  0.00           H  
HETATM   31  H19 UNL     1       1.683   1.616  -0.505  1.00  0.00           H  
HETATM   32  H20 UNL     1       3.173   1.847   0.422  1.00  0.00           H  
HETATM   33  H21 UNL     1       1.722   1.423   1.331  1.00  0.00           H  
HETATM   34  H22 UNL     1       4.435   0.107   0.435  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    6   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   11   12
CONECT   10   28   29   30
CONECT   11   31   32   33
CONECT   12   34
END

HMDB0030083
     RDKit          3D
(±)-Hydroxycitronellol
 34 33  0  0  0  0  0  0  0  0999 V2000
   -2.0534   -1.4657    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -0.4652   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8516    0.6764    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    1.7973   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    2.4067   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.0400   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -1.1498   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.8770   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371   -0.2311    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -1.0077    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.2261    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.2726   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -1.3325    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.4685    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.3744    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -0.8898   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.0524    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.2894    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    1.4387   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6496    2.5950   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    2.8990   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    0.6320    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.5988   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.8666    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.6471   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.2248   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.8180   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.4401    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -1.0705    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -2.0433    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    1.6161   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    1.8470    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.4234    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    0.1066    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxydihydrocitronellol	MeSH
3,7-Dimethyloctane-1,7-diol	MeSH
3,7-Dimethyl-1,7-octanediol	MeSH
Hydroxycitronellol	MeSH, HMDB

Chemical Formula

C₁₀H₂₂O₂

Average Molecular Weight

174.2805

Monoisotopic Molecular Weight

174.161979948

IUPAC Name

3,7-dimethyloctane-1,7-diol

Traditional Name

1,7-octanediol, 3,7-dimethyl-

CAS Registry Number

Not Available

SMILES

CC(CCO)CCCC(C)(C)O

InChI Identifier

InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3

InChI Key

FPCCDPXRNNVUOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0030083)

Endogenous

Endogenous (HMDB: HMDB0030083)

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	1.52 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.69	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.47 m³·mol⁻¹	ChemAxon
Polarizability	21.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.506	31661259
DarkChem	[M-H]-	137.42	31661259
DeepCCS	[M+H]+	145.225	30932474
DeepCCS	[M-H]-	142.141	30932474
DeepCCS	[M-2H]-	178.933	30932474
DeepCCS	[M+Na]+	154.471	30932474
AllCCS	[M+H]+	144.3	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	147.8	32859911
AllCCS	[M+Na]+	148.8	32859911
AllCCS	[M-H]-	146.1	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	150.3	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.	3.89 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5887 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1940.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	136.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	568.4 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	559.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	923.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.6 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	1200.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	340.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.2 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	12.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-Hydroxycitronellol	CC(CCO)CCCC(C)(C)O	2178.3	Standard polar	33892256
(??)-Hydroxycitronellol	CC(CCO)CCCC(C)(C)O	1272.8	Standard non polar	33892256
(??)-Hydroxycitronellol	CC(CCO)CCCC(C)(C)O	1358.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-Hydroxycitronellol,1TMS,isomer #1	CC(CCCC(C)(C)O)CCO[Si](C)(C)C	1458.3	Semi standard non polar	33892256
(??)-Hydroxycitronellol,1TMS,isomer #2	CC(CCO)CCCC(C)(C)O[Si](C)(C)C	1479.6	Semi standard non polar	33892256
(??)-Hydroxycitronellol,2TMS,isomer #1	CC(CCCC(C)(C)O[Si](C)(C)C)CCO[Si](C)(C)C	1529.0	Semi standard non polar	33892256
(??)-Hydroxycitronellol,1TBDMS,isomer #1	CC(CCCC(C)(C)O)CCO[Si](C)(C)C(C)(C)C	1674.1	Semi standard non polar	33892256
(??)-Hydroxycitronellol,1TBDMS,isomer #2	CC(CCO)CCCC(C)(C)O[Si](C)(C)C(C)(C)C	1688.1	Semi standard non polar	33892256
(??)-Hydroxycitronellol,2TBDMS,isomer #1	CC(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)CCO[Si](C)(C)C(C)(C)C	1978.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9300000000-db7f2a5da3770ca85010	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (2 TMS) - 70eV, Positive	splash10-0ff0-5922000000-1e9f4643aa2445a4c9f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Hydroxycitronellol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-Hydroxycitronellol 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 - (±)-Hydroxycitronellol 10V, Positive-QTOF	splash10-0a4i-1900000000-c580970d3ab6a729f74a	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Positive-QTOF	splash10-052r-4900000000-f30f426f89ddcbde5187	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Positive-QTOF	splash10-0cei-9400000000-bdfc682a343f06b565c4	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Negative-QTOF	splash10-00di-0900000000-ddbc5ed62ace650e007c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Negative-QTOF	splash10-05i3-1900000000-d5e08550faa2d14cb7dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Negative-QTOF	splash10-0adu-6900000000-7aa9add5c6c1bfffab07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Positive-QTOF	splash10-0a4i-9600000000-2188391f543c1b92a8d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Positive-QTOF	splash10-05o4-9000000000-8d045f4ccc5345dfc008	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Positive-QTOF	splash10-05mo-9000000000-eaefc8f61b1e5f1c2dbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 10V, Negative-QTOF	splash10-00di-0900000000-c1141cff60e264a5fbe8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 20V, Negative-QTOF	splash10-00di-0900000000-20e04f1678b27985d333	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-Hydroxycitronellol 40V, Negative-QTOF	splash10-0abc-9300000000-6c882a195cd7e5399bcd	2021-09-24	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB001344

KNApSAcK ID

Not Available

Chemspider ID

218463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

249494

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 (±)-Hydroxycitronellol (HMDB0030083)

MOL for HMDB0030083 ((±)-Hydroxycitronellol)

3D MOL for HMDB0030083 ((±)-Hydroxycitronellol)

3D SDF for HMDB0030083 ((±)-Hydroxycitronellol)

3D-SDF for HMDB0030083 ((±)-Hydroxycitronellol)

PDB for HMDB0030083 ((±)-Hydroxycitronellol)

3D PDB for HMDB0030083 ((±)-Hydroxycitronellol)

SMILES for HMDB0030083 ((±)-Hydroxycitronellol)

INCHI for HMDB0030083 ((±)-Hydroxycitronellol)

Structure for HMDB0030083 ((±)-Hydroxycitronellol)

3D Structure for HMDB0030083 ((±)-Hydroxycitronellol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra