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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:31:10 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059818

Secondary Accession Numbers

HMDB59818

Metabolite Identification

Common Name

alpha-Alaskene

Description

alpha-Alaskene, also known as α-alaskene, belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. alpha-Alaskene is possibly neutral. These are terpenes with three consecutive isoprene units.

Structure

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

HMDB0059818
     RDKit          3D
alpha-Alaskene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1443    2.1584    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9534    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6651    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.6085    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.5944   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.1533   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.0575   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.1396   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.3315   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    2.4126   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.6688    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.8877    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.2203    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.9803   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5382   -3.0249   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    3.0068   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.4771    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.9271   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.3249    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.4274    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.6890    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    0.8182   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.9400   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.2374   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.9954   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    2.3086   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.5585   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.3993   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.6433    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.9371   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    2.6825   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6283    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.9008    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -3.0143    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -2.5928    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.8938   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -3.3537    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.7519   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -3.9357   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

  Mrv0541 03071314312D          

 16 17  0  0  0  0            999 V2000
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  6  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059818

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C)CCC(=C(C)C)C11CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15?/m0/s1

> <INCHI_KEY>
HMKLOOMRRZKSNM-CFMCSPIPSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.145848387556345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1,8-dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
4.417717896666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
68.25829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1,8-dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059818
     RDKit          3D
alpha-Alaskene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1443    2.1584    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9534    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6651    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.6085    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.5944   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.1533   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.0575   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.1396   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.3315   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    2.4126   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.6688    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.8877    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.2203    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.9803   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5382   -3.0249   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    3.0068   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.4771    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.9271   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.3249    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.4274    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.6890    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    0.8182   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.9400   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.2374   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.9954   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    2.3086   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.5585   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.3993   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.6433    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.9371   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    2.6825   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6283    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.9008    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -3.0143    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -2.5928    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.8938   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -3.3537    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.7519   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -3.9357   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.376   3.105   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    9   12                                                       
CONECT    8   10   12                                                       
CONECT    9    7   15                                                       
CONECT   10    8   15                                                       
CONECT   11    1    2   14                                                  
CONECT   12    3    7    8                                                  
CONECT   13    4    5   15   16                                             
CONECT   14    6   11   15                                                  
CONECT   15    9   10   13   14                                             
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0059818
HETATM    1  C1  UNL     1       3.144   2.158   0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.310   0.953   0.403  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.411   0.665   1.372  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.663  -0.609   1.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.004  -0.594  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.944  -0.153  -1.260  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.372  -0.057  -0.692  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.262   0.140  -0.038  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.732   1.332  -0.263  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.944   2.413  -0.866  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.168   1.669   0.094  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.178  -0.888   0.656  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.544  -2.220   0.465  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.515  -1.980  -0.580  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.538  -3.025  -0.594  1.00  0.00           C  
HETATM   16  H1  UNL     1       2.677   3.007  -0.123  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.315   2.477   1.485  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.120   1.927  -0.038  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.280   1.325   2.213  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.372  -1.427   1.264  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.083  -0.689   1.967  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.767   0.818  -1.727  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.997  -0.940  -2.078  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.082   0.237  -1.486  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.703  -0.995  -0.250  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.964   2.309  -1.962  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.063   2.559  -0.424  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.502   3.399  -0.665  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.276   1.643   1.198  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.867   0.937  -0.376  1.00  0.00           H  
HETATM   31  H16 UNL     1      -3.436   2.682  -0.240  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.270  -0.628   1.715  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.163  -0.901   0.150  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.236  -3.014   0.115  1.00  0.00           H  
HETATM   35  H20 UNL     1      -1.021  -2.593   1.386  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.956  -1.894  -1.590  1.00  0.00           H  
HETATM   37  H22 UNL     1       0.866  -3.354   0.415  1.00  0.00           H  
HETATM   38  H23 UNL     1       1.400  -2.752  -1.235  1.00  0.00           H  
HETATM   39  H24 UNL     1       0.096  -3.936  -1.070  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    7
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6    8   14
CONECT    6    7   22   23
CONECT    7   24   25
CONECT    8    9    9   12
CONECT    9   10   11
CONECT   10   26   27   28
CONECT   11   29   30   31
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   36
CONECT   15   37   38   39
END

HMDB0059818
     RDKit          3D
alpha-Alaskene
 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1443    2.1584    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9534    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6651    1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.6085    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -0.5944   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -0.1533   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.0575   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621    0.1396   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.3315   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441    2.4126   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.6688    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.8877    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438   -2.2203    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -1.9803   -0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5382   -3.0249   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    3.0068   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.4771    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201    1.9271   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803    1.3249    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715   -1.4274    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -0.6890    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    0.8182   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.9400   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.2374   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.9954   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    2.3086   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    2.5585   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    3.3993   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.6433    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.9371   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    2.6825   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704   -0.6283    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627   -0.9008    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -3.0143    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210   -2.5928    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.8938   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -3.3537    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -2.7519   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -3.9357   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  7  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  6
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Alaskene	Generator
Α-alaskene	Generator

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

(1S)-1,8-dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene

Traditional Name

(1S)-1,8-dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CCC(=C(C)C)C11CCC(C)=CC1

InChI Identifier

InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15?/m0/s1

InChI Key

HMKLOOMRRZKSNM-CFMCSPIPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059818)

Source

Exogenous

Exogenous (HMDB: HMDB0059818)

Process

Not Available

Role

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
Water Solubility	0.029 g/L	ALOGPS
logP	5.86	ALOGPS
logP	4.42	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	68.26 m³·mol⁻¹	ChemAxon
Polarizability	26.15 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	149.408	31661259
DarkChem	[M-H]-	146.934	31661259
DeepCCS	[M-2H]-	185.072	30932474
DeepCCS	[M+Na]+	159.974	30932474
AllCCS	[M+H]+	148.2	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	157.7	32859911
AllCCS	[M+Na-2H]-	158.3	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Alaskene	[H][C@]1(C)CCC(=C(C)C)C11CCC(C)=CC1	1758.9	Standard polar	33892256
alpha-Alaskene	[H][C@]1(C)CCC(=C(C)C)C11CCC(C)=CC1	1493.8	Standard non polar	33892256
alpha-Alaskene	[H][C@]1(C)CCC(=C(C)C)C11CCC(C)=CC1	1515.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Alaskene GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-1900000000-444c030eda918824fc1b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Alaskene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 10V, Positive-QTOF	splash10-0a4i-0490000000-714361b0f770ecdcebbc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 20V, Positive-QTOF	splash10-0901-2920000000-8fb91498b8aff4e45250	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 40V, Positive-QTOF	splash10-0k9b-6900000000-f1ce5dbf2c43895394db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 10V, Negative-QTOF	splash10-0udi-0090000000-3504148e9c35503479a1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 20V, Negative-QTOF	splash10-0udi-0190000000-5302946fcbe565ae4d4e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 40V, Negative-QTOF	splash10-01w0-1910000000-90b80a125bcdb09915db	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 10V, Positive-QTOF	splash10-03di-0900000000-3eef6a16499213c3b1e4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 20V, Positive-QTOF	splash10-0udi-7970000000-74e1db198f65ee66c3d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 40V, Positive-QTOF	splash10-0006-9300000000-54e2db066a92aa031a2d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Alaskene 40V, Negative-QTOF	splash10-0w2i-0950000000-408744a8fc70c8418a62	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428487

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 alpha-Alaskene (HMDB0059818)

MOL for HMDB0059818 (alpha-Alaskene)

3D MOL for HMDB0059818 (alpha-Alaskene)

3D SDF for HMDB0059818 (alpha-Alaskene)

3D-SDF for HMDB0059818 (alpha-Alaskene)

PDB for HMDB0059818 (alpha-Alaskene)

3D PDB for HMDB0059818 (alpha-Alaskene)

SMILES for HMDB0059818 (alpha-Alaskene)

INCHI for HMDB0059818 (alpha-Alaskene)

Structure for HMDB0059818 (alpha-Alaskene)

3D Structure for HMDB0059818 (alpha-Alaskene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra