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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:27:35 UTC

Update Date

2021-09-24 05:27:35 UTC

HMDB ID

HMDB0303895

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene

Description

(1Z,6Z)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. Based on a literature review a significant number of articles have been published on (1Z,6Z)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene.

Structure

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

HMDB0303895
     RDKit          3D
1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.8695    1.9068   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.8048   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    2.0941   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.2121   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.1822   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.5207    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -0.0838    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.2520    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.1294   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.4397    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.3479   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.3437   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.4264    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5845    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.4849    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.2050   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7099   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    3.1749   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.6669   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.5844   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.5935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.0156    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.6347    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2841   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.2466    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.2906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.2654    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.1546   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.0140   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.9162    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.5451    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.8460   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -3.1881   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.7782   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.3657   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1463    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.0310    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.4995    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.3183    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv1533007131514012D          

 18 18  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    0.9440    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    2.1434    1.2375    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
    0.7145    1.2375    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
    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303895

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C(C)\CCC(C(C)C)\C([H])=C([H])/C(=C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-

> <INCHI_KEY>
GAIBLDCXCZKKJE-BZXLUOIMSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77986066972436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,6Z)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
4.923184751333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,6Z)-8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303895
     RDKit          3D
1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.8695    1.9068   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.8048   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    2.0941   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.2121   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.1822   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.5207    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -0.0838    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.2520    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.1294   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.4397    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.3479   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.3437   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.4264    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5845    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.4849    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.2050   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7099   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    3.1749   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.6669   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.5844   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.5935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.0156    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.6347    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2841   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.2466    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.2906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.2654    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.1546   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.0140   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.9162    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.5451    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.8460   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -3.1881   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.7782   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.3657   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1463    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.0310    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.4995    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.3183    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.762   0.294   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       6.668  -0.770   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       1.334   3.850   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.334   2.310   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    6    7                                                       
CONECT    6    5   13                                                       
CONECT    7    5   14   16                                                  
CONECT    8   10   13   17                                                  
CONECT    9   11   14                                                       
CONECT   10    8   15   18                                                  
CONECT   11    9   15                                                       
CONECT   12    1    2   15                                                  
CONECT   13    3    6    8                                                  
CONECT   14    4    7    9                                                  
CONECT   15   10   11   12                                                  
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0303895
HETATM    1  C1  UNL     1      -1.870   1.907  -1.329  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.901   1.805  -0.443  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.459   2.094  -0.803  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.413   1.212  -0.828  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.458  -0.182  -0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.384  -0.521   0.592  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.831  -0.084   0.213  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.102   0.252   1.864  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.383  -1.129  -0.714  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.596  -1.440   0.348  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.942  -1.348  -0.295  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.267  -2.344  -1.342  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.802  -0.426   0.051  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.528   0.585   1.085  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.380   1.485   0.928  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.724   2.205  -2.361  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.894   1.710  -1.069  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.703   3.175  -1.115  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.416   1.667  -1.117  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.190  -0.584  -1.455  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.460  -1.594   0.809  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.861   1.016   0.344  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.499  -0.635   0.870  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.973  -0.284  -0.869  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.052   0.247   2.491  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.807   1.291   1.664  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.359  -0.265   2.489  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.873  -2.155  -0.925  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.140  -1.014  -1.734  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.533  -0.916   1.289  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.549  -2.545   0.666  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.334  -1.846  -2.345  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.549  -3.188  -1.364  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.252  -2.778  -1.099  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.809  -0.366  -0.428  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.488   1.146   1.360  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.356   0.031   2.079  1.00  0.00           H  
HETATM   38  H23 UNL     1      -1.769   2.499   1.382  1.00  0.00           H  
HETATM   39  H24 UNL     1      -0.540   1.318   1.661  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   15
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6    9   20
CONECT    6    7    8   21
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   13   13
CONECT   12   32   33   34
CONECT   13   14   35
CONECT   14   15   36   37
CONECT   15   38   39
END

HMDB0303895
     RDKit          3D
1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene
 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.8695    1.9068   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.8048   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    2.0941   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.2121   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579   -0.1822   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -0.5207    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -0.0838    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    0.2520    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -1.1294   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.4397    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.3479   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.3437   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.4264    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.5845    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    1.4849    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    2.2050   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.7099   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    3.1749   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.6669   -1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.5844   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596   -1.5935    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    1.0156    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.6347    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.2841   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    0.2466    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066    1.2906    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592   -0.2654    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.1546   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401   -1.0140   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.9162    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.5451    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -1.8460   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -3.1881   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2519   -2.7782   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.3657   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883    1.1463    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.0310    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    2.4995    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403    1.3183    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15  2  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Germacrene D, (S-(e,e))-isomer	MeSH
Germacrene D	MeSH

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

IUPAC Name

(1Z,6Z)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene

Traditional Name

(1Z,6Z)-8-isopropyl-1-methyl-5-methylidenecyclodeca-1,6-diene

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)\CCC(C(C)C)\C([H])=C([H])/C(=C)CC1

InChI Identifier

InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-

InChI Key

GAIBLDCXCZKKJE-BZXLUOIMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

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
logP	5.64	ALOGPS
logP	4.92	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.55 m³·mol⁻¹	ChemAxon
Polarizability	25.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	147.94	32859911
AllCCS	[M+H-H2O]+	143.897	32859911
AllCCS	[M+Na]+	152.789	32859911
AllCCS	[M+NH4]+	151.704	32859911
AllCCS	[M-H]-	155.517	32859911
AllCCS	[M+Na-2H]-	156.334	32859911
AllCCS	[M+HCOO]-	157.33	32859911
DeepCCS	[M+H]+	170.102	30932474
DeepCCS	[M-H]-	167.704	30932474
DeepCCS	[M-2H]-	201.654	30932474
DeepCCS	[M+Na]+	177.369	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 10V, Positive-QTOF	splash10-0a4i-0190000000-280fe3fd688ec346b38e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 20V, Positive-QTOF	splash10-0a4i-0290000000-5f47908187006f2cbcc5	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 40V, Positive-QTOF	splash10-052r-0940000000-f9ad56b312aaf2aa3e16	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 10V, Negative-QTOF	splash10-0udi-0090000000-48fdbcc1f85425d67a38	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 20V, Negative-QTOF	splash10-0udi-0090000000-93bde7ae043d702f813f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 40V, Negative-QTOF	splash10-0udr-0970000000-771d6b0add344f7fac3b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 10V, Positive-QTOF	splash10-0a4i-0290000000-3267663b8f35fa5bf998	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 20V, Positive-QTOF	splash10-08fr-0980000000-7cc9f573c7a301bf3d99	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 40V, Positive-QTOF	splash10-0006-9100000000-e3d02e486d2deb80e743	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene 40V, Negative-QTOF	splash10-000i-0900000000-fb5e02727f853b952d8f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029740

KNApSAcK ID

Not Available

Chemspider ID

4523690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5373727

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

Not Available

Showing metabocard for 1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene (HMDB0303895)

MOL for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

3D MOL for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

3D SDF for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

3D-SDF for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

PDB for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

3D PDB for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

SMILES for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

INCHI for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

Structure for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

3D Structure for HMDB0303895 (1-methyl-5-methylene-8-(1-methylethyl)-1,6-cyclodecadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra