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Showing metabocard for alpha-Citronellol (HMDB0037171)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:46 UTC
Update Date2023-02-21 17:25:41 UTC
HMDB IDHMDB0037171
Secondary Accession Numbers
  • HMDB37171
Metabolite Identification
Common Namealpha-Citronellol
Descriptionalpha-Citronellol, also known as α-citronellol or rhodinol, 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, alpha-citronellol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on alpha-Citronellol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037171 (alpha-Citronellol)

  Mrv0541 05061309372D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0037171 (alpha-Citronellol)

HMDB0037171
     RDKit          3D
alpha-Citronellol
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7784    1.2057    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.5899    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.7560    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3559   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.7477   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.5458   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.4924   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.8852    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.4799   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.5134    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.6860    0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    2.1890   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.6828    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.0384    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.5651    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.8232    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.5509    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    2.4158   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.5053   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.6438   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.8807   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -1.3743   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.1245    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.5730    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.2231   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.0480    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.4940   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.2239   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.2441    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.9023    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.7288    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 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  0
  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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3D SDF for HMDB0037171 (alpha-Citronellol)

  Mrv0541 05061309372D          

 11 10  0  0  0  0            999 V2000
   -3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037171

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3

> <INCHI_KEY>
JGQFVRIQXUFPAH-UHFFFAOYSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.157304892516038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.8099889876666664

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798141095006

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742930850445

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.4136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodinol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037171 (alpha-Citronellol)

HMDB0037171
     RDKit          3D
alpha-Citronellol
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.7784    1.2057    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    0.5899    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.7560    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    1.3559   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.7477   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.5458   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -0.4924   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.8852    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    0.4799   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064    0.5134    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.6860    0.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    2.1890   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    0.6828    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -1.0384    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.5651    0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -0.8232    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    1.5509    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    2.4158   -0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605    1.5053   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    0.6438   -2.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.8807   -2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -1.3743   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563   -0.1245    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.5730    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -2.2231   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539   -2.0480    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.4940   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    0.2239   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8908    1.2441    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767    0.9023    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -0.7288    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 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  0
  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 HMDB0037171 (alpha-Citronellol)

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      -5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.620   1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.715   1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.619   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.048   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.382   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.620   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.715   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.716   3.437   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9    1    2    5                                                  
CONECT   10    3    6    7                                                  
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0037171 (alpha-Citronellol)

COMPND    HMDB0037171
HETATM    1  C1  UNL     1       3.778   1.206   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.579   0.590   0.308  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.509  -0.756   0.905  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.440   1.356  -0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.747   0.748  -1.413  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.118  -0.546  -1.093  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.953  -0.492  -0.043  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.481  -1.885   0.171  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.059   0.480  -0.417  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.106   0.513   0.640  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.724  -0.686   0.882  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.884   2.189  -0.178  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.624   0.683   0.640  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.542  -1.038   1.330  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.873  -1.565   0.206  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.244  -0.823   1.774  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.687   1.551   0.605  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.762   2.416  -0.483  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.060   1.505  -1.839  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.540   0.644  -2.218  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.395  -0.881  -2.061  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.809  -1.374  -0.889  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.556  -0.124   0.916  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.587  -2.573   0.095  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.185  -2.223  -0.597  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.854  -2.048   1.217  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.576   1.494  -0.417  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.503   0.224  -1.394  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.891   1.244   0.343  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.677   0.902   1.600  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.652  -0.729   0.542  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   17   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 HMDB0037171 (alpha-Citronellol)

CC(CCO)CCCC(C)=C
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INCHI for HMDB0037171 (alpha-Citronellol)

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
a-CitronellolGenerator
Α-citronellolGenerator
RhodinolMeSH
3,7-Dimethyloct-7-en-1-olMeSH
3,7-Dimethyl-7-octen-1-olMeSH
2,6-Dimethyl-1-octen-8-olHMDB
FEMA 2980HMDB
Rhodinol?HMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name3,7-dimethyloct-7-en-1-ol
Traditional Namerhodinol
CAS Registry Number141-25-3
SMILES
CC(CCO)CCCC(C)=C
InChI Identifier
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h10-11H,1,4-8H2,2-3H3
InChI KeyJGQFVRIQXUFPAH-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB016167
KNApSAcK IDNot Available
Chemspider ID473020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound543323
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.