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Showing metabocard for (R)-Dihydrocitronellol (HMDB0035411)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:23:27 UTC
Update Date2023-02-21 17:24:48 UTC
HMDB IDHMDB0035411
Secondary Accession Numbers
  • HMDB35411
Metabolite Identification
Common Name(R)-Dihydrocitronellol
Description(R)-Dihydrocitronellol, also known as tetrahydrogeraniol or 3,7-dimethyl-1-octanol, 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, (R)-dihydrocitronellol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (R)-Dihydrocitronellol.
Structure
Data?1677000288
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035411 ((R)-Dihydrocitronellol)


  Mrv0541 02241219222D          

 11 10  0  0  0  0            999 V2000
    1.4287   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035411 ((R)-Dihydrocitronellol)

HMDB0035411
     RDKit          3D
(R)-Dihydrocitronellol
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3259   -1.5713    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.2091   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.8965    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.0257   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1236   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1432   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.0067   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0030    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.1799   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0556   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.2280    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2965   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.8380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.6448    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1112   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.6230    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.1728    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.8084    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0835   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6031   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0628    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.6901    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    1.1386   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.5921   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0043    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6242    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.9950    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.1263    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.5330   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    1.1994   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.8240    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0917   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.8699   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0035411 ((R)-Dihydrocitronellol)


  Mrv0541 02241219222D          

 11 10  0  0  0  0            999 V2000
    1.4287   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035411

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3

> <INCHI_KEY>
PRNCMAKCNVRZFX-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.971646186749517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloctan-1-ol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.157634798666667

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798188842703

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742722002013

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloctan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035411 ((R)-Dihydrocitronellol)

HMDB0035411
     RDKit          3D
(R)-Dihydrocitronellol
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.3259   -1.5713    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -0.2091   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.8965    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.0257   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -0.1236   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.1432   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    0.0067   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    1.0030    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    0.1799   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.0556   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -1.2280    0.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2965   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -1.8380    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -1.6448    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -0.1112   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.6230    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.1728    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.8084    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    1.0835   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -0.6031   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -1.0628    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.6901    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    1.1386   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030   -0.5921   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.0043    0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.6242    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.9950    0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    1.1263    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.5330   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    1.1994   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4787    0.8240    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863    0.0917   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771   -1.8699   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  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
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0035411 ((R)-Dihydrocitronellol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -1.154   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.335  -0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.335  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.335   1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.002  -0.386   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.334  -1.156   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.002   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002  -0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.334  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0035411 ((R)-Dihydrocitronellol)

COMPND    HMDB0035411
HETATM    1  C1  UNL     1       3.326  -1.571   0.544  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.222  -0.209  -0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.448   0.896   0.958  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.960   0.026  -0.831  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.710  -0.124  -0.043  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.464   0.143  -0.966  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.784   0.007  -0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.790   1.003   0.894  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.946   0.180  -1.168  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.271   0.056  -0.491  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.373  -1.228   0.094  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.870  -2.296  -0.164  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.401  -1.838   0.616  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.896  -1.645   1.564  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.068  -0.111  -0.794  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.095   0.623   1.966  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.529   1.173   1.025  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.932   1.808   0.560  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.005   1.083  -1.200  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.907  -0.603  -1.734  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.609  -1.063   0.495  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.703   0.690   0.734  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.366   1.139  -1.440  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.503  -0.592  -1.794  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.828  -1.004   0.205  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.115   0.624   1.691  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.364   1.995   0.581  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.785   1.126   1.369  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.884  -0.533  -2.007  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.866   1.199  -1.607  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.479   0.824   0.251  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.086   0.092  -1.243  1.00  0.00           H  
HETATM   33  H22 UNL     1      -3.777  -1.870  -0.366  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   33
END
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SMILES for HMDB0035411 ((R)-Dihydrocitronellol)

CC(C)CCCC(C)CCO
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INCHI for HMDB0035411 ((R)-Dihydrocitronellol)

InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
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Synonyms
ValueSource
DihydrocitronellolMeSH
TetrahydrogeraniolMeSH
3,7-Dimethyl-1-octanolMeSH
3,7-Dimethyloctan-1-ol, titanium saltMeSH
2,6-Dimethyl-8-octanolHMDB
3,7-Dimethyl-(.+/-.)-1-octanolHMDB
3,7-Dimethyl-(R)-1-octanolHMDB
3,7-Dimethyl-(S)-1-octanolHMDB
3,7-Dimethyloctan-1-olHMDB, MeSH
dihydro-CitronellolHMDB
Dimethyl octanolHMDB
Dimethyl-1-octanolHMDB
Dimethyloctan-2-olHMDB
DimethyloctanolHMDB
Geraniol tetrahydrideHMDB
PelargolHMDB
perhydro-GeraniolHMDB
S-3,7-Dimethyl-1-octanolHMDB
tetrahydro-GeraniolHMDB
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Name3,7-dimethyloctan-1-ol
Traditional Name3,7-dimethyloctan-1-ol
CAS Registry Number1117-60-8
SMILES
CC(C)CCCC(C)CCO
InChI Identifier
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChI KeyPRNCMAKCNVRZFX-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Point212.50 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility175.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.695 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.095 g/LALOGPS
logP3.96ALOGPS
logP3.16ChemAxon
logS-3.2ALOGPS
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 Count6ChemAxon
Refractivity49.64 m³·mol⁻¹ChemAxon
Polarizability20.97 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]+137.71231661259
DarkChem[M-H]-133.24831661259
DeepCCS[M+H]+143.10330932474
DeepCCS[M-H]-139.52430932474
DeepCCS[M-2H]-176.66130932474
DeepCCS[M+Na]+152.15530932474
AllCCS[M+H]+140.732859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+144.432859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-149.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.5.75 minutes32390414
Predicted by Siyang on May 30, 202216.1719 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.4 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2216.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid521.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid186.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid295.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid373.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid746.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid693.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)102.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1348.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid466.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1554.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid474.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate460.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA456.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-DihydrocitronellolCC(C)CCCC(C)CCO1658.7Standard polar33892256
(R)-DihydrocitronellolCC(C)CCCC(C)CCO1161.0Standard non polar33892256
(R)-DihydrocitronellolCC(C)CCCC(C)CCO1183.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-Dihydrocitronellol,1TMS,isomer #1CC(C)CCCC(C)CCO[Si](C)(C)C1281.1Semi standard non polar33892256
(R)-Dihydrocitronellol,1TBDMS,isomer #1CC(C)CCCC(C)CCO[Si](C)(C)C(C)(C)C1480.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - (R)-Dihydrocitronellol EI-B (Non-derivatized)splash10-0a4l-9000000000-cf4e5b3123dc8268afe32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - (R)-Dihydrocitronellol EI-B (Non-derivatized)splash10-0a4l-9000000000-cf4e5b3123dc8268afe32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol GC-MS (Non-derivatized) - 70eV, Positivesplash10-022l-9400000000-a82ed7d0f4f4755f36c62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol GC-MS (1 TMS) - 70eV, Positivesplash10-0g4m-9610000000-0ca6035f57f928ad187d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-Dihydrocitronellol 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)-Dihydrocitronellol 10V, Positive-QTOFsplash10-0a4l-1900000000-ae95dfe4e9ba656e1b1c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Positive-QTOFsplash10-052f-7900000000-aacea2d911c47e71282b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Positive-QTOFsplash10-0a4i-9100000000-cb894cdd71ed845de5592015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Negative-QTOFsplash10-0a4i-0900000000-b86498e83f376ec918ae2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Negative-QTOFsplash10-056r-0900000000-e9cdc4c9eb7a745aabab2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Negative-QTOFsplash10-0bvr-9800000000-b3654cce129ff74febe72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Negative-QTOFsplash10-0a4i-0900000000-45f48cadb8b4ef8a602f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Negative-QTOFsplash10-0a6r-0900000000-680af2fd94b1c38533252021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Negative-QTOFsplash10-0aou-9500000000-e6f488f230acbc414ba12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 10V, Positive-QTOFsplash10-05g0-9200000000-5272d0d7a828c5c7fed42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 20V, Positive-QTOFsplash10-000f-9000000000-fd135c154c0dd705ca4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-Dihydrocitronellol 40V, Positive-QTOFsplash10-0006-9000000000-f6d0d8356a7878a8e5b12021-09-24Wishart 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+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 IDFDB014093
KNApSAcK IDNot Available
Chemspider ID7504
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7792
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1455281
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Hanif RM, Qineng P, Zhan G: Penetration enhancing effect of tetrahydrogeraniol on the percutaneous absorption of 5-fluorouracil from gels in excised rat skin. J Control Release. 1998 Nov 13;55(2-3):297-302. [PubMed:9795085 ]
  2. Khan GM, Hussain A, Hanif RM: Preparation and evaluation of 5, 9-dimethyl-2-cyclopropyl-2-decanol as a penetration enhancer for drugs through rat skin. Pak J Pharm Sci. 2011 Oct;24(4):451-7. [PubMed:21959804 ]
  3. Joglekar SS, Dhavlikar RS: Microbial transformation of terpenoids. I. Identification of metabolites produced by a pseudomonad from citronellal and citral. Appl Microbiol. 1969 Dec;18(6):1084-7. [PubMed:5370660 ]
  4. Popjak G, Holloway PW, Bond RP, Roberts M: Analogues of geranyl pyrophosphate as inhibitors of prenyltransferase. Biochem J. 1969 Feb;111(3):333-43. [PubMed:4304160 ]
  5. Hanif RM, Ping Q, Muo F: Synthesis and effect of two new penetration enhancers on the transdermal delivery of 5-fluorouracil through excised rat skin. Chem Pharm Bull (Tokyo). 1998 Sep;46(9):1428-31. [PubMed:9775437 ]
  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.