Hmdb loader

Showing metabocard for 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene (HMDB0040361)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:53:26 UTC
Update Date2023-02-21 17:28:13 UTC
HMDB IDHMDB0040361
Secondary Accession Numbers
  • HMDB40361
Metabolite Identification
Common Name1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
Description1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

  Mrv0541 02241215532D          

 14 13  0  0  0  0            999 V2000
    1.7866    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

HMDB0040361
     RDKit          3D
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2635    2.4279    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.2016    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2791   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0279   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.3950    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.7833    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.4538   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2408    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6975    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.2704    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.1005    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.1848    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0700   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.5350   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.9428   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.4794    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    3.0968    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7476   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.7640    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -3.2075   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.6432    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -3.4044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9041   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.5405   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2529    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.2053    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7321    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.2734    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.2605    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.8661    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2513    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0880    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    0.9099   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.3624   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    1.5917   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.1320   -2.9044 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

  Mrv0541 02241215532D          

 14 13  0  0  0  0            999 V2000
    1.7866    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040361

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(OC)\C=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-

> <INCHI_KEY>
ZSKAJFSSXURRGL-LUAWRHEFSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.252392062989017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.4244123616666666

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.018670973470799

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
61.714400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

HMDB0040361
     RDKit          3D
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene
 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.2635    2.4279    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    1.2016    0.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2791   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -1.0279   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.3950    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698   -2.7833    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.4538   -0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -0.2408    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.6975    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    0.2704    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -1.1005    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.1848    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801    0.0700   -0.9888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    0.5350   -2.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    2.9428   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773    2.4794    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    3.0968    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7476   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575   -1.7640    0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -3.2075   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -2.6432    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -3.4044    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.9041   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.5405   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    0.2529    1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -1.2053    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7321    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -1.2734    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362   -1.2605    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -1.8661    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.2513    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.0880    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    0.9099   -0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.3624   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036    1.5917   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -0.1320   -2.9044 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  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

PDB for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

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       3.335   3.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.335   1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.667   0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001   0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.666   1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.001   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001   3.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.335   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.335  -0.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.667  -1.541   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.667  -3.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.001  -1.541   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.001  -3.079   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

COMPND    HMDB0040361
HETATM    1  C1  UNL     1      -2.264   2.428   0.335  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.833   1.202   0.549  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.657   0.279  -0.479  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.198  -1.028  -0.016  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.936  -1.395   0.053  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.570  -2.783   0.551  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.131  -0.454  -0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.019  -0.241   0.865  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.131   0.698   0.558  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.362   0.270   0.687  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.641  -1.100   1.123  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.480   1.185   0.388  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.980   0.070  -0.989  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.043   0.535  -2.299  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.649   2.943  -0.572  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.177   2.479   0.321  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.606   3.097   1.182  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.064   0.748  -1.267  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.958  -1.764   0.304  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.086  -3.208  -0.238  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.021  -2.643   1.489  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.466  -3.404   0.620  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.797  -0.904  -1.138  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.222   0.540  -0.653  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.415   0.253   1.676  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.409  -1.205   1.165  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.901   1.732   0.229  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.183  -1.273   2.143  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.736  -1.260   1.233  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.189  -1.866   0.455  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.158   2.251   0.365  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.318   1.088   1.121  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.936   0.910  -0.603  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.066   0.362  -2.663  1.00  0.00           H  
HETATM   35  H21 UNL     1      -3.804   1.592  -2.411  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.379  -0.132  -2.904  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   13   18
CONECT    4    5    5   19
CONECT    5    6    7
CONECT    6   20   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   10   27
CONECT   10   11   12
CONECT   11   28   29   30
CONECT   12   31   32   33
CONECT   13   14
CONECT   14   34   35   36
END
Download

SMILES for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

COC(OC)\C=C(\C)CCC=C(C)C
Download

INCHI for HMDB0040361 (1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene)

InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Dimethoxy-3,7-dimethyl-2,6-octadiene, 9ciHMDB
Citral dimethyl acetalHMDB
FEMA 2305HMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
Traditional Name(6Z)-8,8-dimethoxy-2,6-dimethylocta-2,6-diene
CAS Registry Number7549-37-3
SMILES
COC(OC)\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3/b11-9-
InChI KeyZSKAJFSSXURRGL-LUAWRHEFSA-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
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point105.00 to 106.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility23.74 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.566 (est)The Good Scents Company Information System
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 IDFDB020090
KNApSAcK IDC00054023
Chemspider ID4509326
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352436
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003452
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.