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Showing metabocard for (S)-3,7-Dimethyl-1,6-octadiene (HMDB0061795)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:42 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061795
Secondary Accession Numbers
  • HMDB61795
Metabolite Identification
Common Name(S)-3,7-Dimethyl-1,6-octadiene
Description(S)-3,7-Dimethyl-1,6-octadiene, also known as beta-citronellene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle (S)-3,7-Dimethyl-1,6-octadiene is possibly neutral.
Structure
Data?1563866232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

  Mrv0541 10081412302D          

 11 10  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  6  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
Download

3D MOL for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

HMDB0061795
     RDKit          3D
(S)-3,7-Dimethyl-1,6-octadiene
 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8956    1.8256    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.4328   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.0538   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3466   -0.8083    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.1071   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.4791   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.2814   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.4073   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -0.6003   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -1.0019    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.8540    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.1721    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.1241   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.3904   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.8664    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.6908    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.4658    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.3231   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.1903   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.0816    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.5944   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    0.7046   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -1.1947   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.0881   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3897   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.6277    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.7180    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.1593    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

  Mrv0541 10081412302D          

 11 10  0  0  1  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  6  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061795

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1

> <INCHI_KEY>
FUDNBFMOXDUIIE-SNVBAGLBSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.407119288191886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,7-dimethylocta-1,6-diene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.8847459476666666

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-linalol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

HMDB0061795
     RDKit          3D
(S)-3,7-Dimethyl-1,6-octadiene
 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8956    1.8256    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    1.4328   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.0538   -0.5603 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3466   -0.8083    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.1071   -1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150    0.4791   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.2814   -1.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.4073   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797   -0.6003   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272   -1.0019    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.8540    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.1721    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.1241   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.3904   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.8664    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -0.6908    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.4658    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    0.3231   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113   -1.1903   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    0.0816    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.5944   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    0.7046   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934   -1.1947   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -1.0881   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    0.3897   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.6277    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -1.7180    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.1593    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  6
  4 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   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       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -1.540   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       2.667   0.000   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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -1.334  -0.770   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   10                                                       
CONECT    9    2    3    7                                                  
CONECT   10    4    5    8   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 HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

COMPND    HMDB0061795
HETATM    1  C1  UNL     1       2.896   1.826   0.925  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.659   1.433  -0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.249   0.054  -0.560  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.347  -0.808   0.692  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.924  -0.107  -1.210  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.215   0.479  -0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.515   0.281  -1.124  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.500  -0.407  -0.568  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.780  -0.600  -1.274  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.327  -1.002   0.792  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.208   2.854   1.166  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.799   1.172   1.782  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.769   2.124  -1.133  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.014  -0.390  -1.264  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.178  -1.866   0.465  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.342  -0.691   1.166  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.546  -0.466   1.374  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.910   0.323  -2.223  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.711  -1.190  -1.327  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.305   0.082   0.599  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.060   1.594  -0.379  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.678   0.705  -2.125  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.493  -1.195  -0.684  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.602  -1.088  -2.276  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.252   0.390  -1.524  1.00  0.00           H  
HETATM   26  H16 UNL     1      -1.388  -1.628   0.833  1.00  0.00           H  
HETATM   27  H17 UNL     1      -3.146  -1.718   0.998  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.291  -0.159   1.512  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    5   14
CONECT    4   15   16   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

[H][C@](C)(CCC=C(C)C)C=C
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INCHI for HMDB0061795 ((S)-3,7-Dimethyl-1,6-octadiene)

InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
beta-CitronelleneHMDB
CitronelleneHMDB
Chemical FormulaC10H18
Average Molecular Weight138.2499
Monoisotopic Molecular Weight138.140850576
IUPAC Name(3S)-3,7-dimethylocta-1,6-diene
Traditional Name(S)-linalol
CAS Registry NumberNot Available
SMILES
[H][C@](C)(CCC=C(C)C)C=C
InChI Identifier
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1
InChI KeyFUDNBFMOXDUIIE-SNVBAGLBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10887985
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. Meesters RJ, Duisken M, Hollender J: Study on the cytochrome P450-mediated oxidative metabolism of the terpene alcohol linalool: indication of biological epoxidation. Xenobiotica. 2007 Jun;37(6):604-17. [PubMed:17614007 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.