Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:30:04 UTC

Update Date

2022-03-07 02:54:53 UTC

HMDB ID

HMDB0036364

Secondary Accession Numbers

HMDB36364

Metabolite Identification

Common Name

beta-Santalene

Description

beta-Santalene, also known as β-santalene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on beta-Santalene.

Structure

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

HMDB0036364
     RDKit          3D
beta-Santalene
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.6483   -2.3426   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1986   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.0764   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.4140   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.0398   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.0221   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.0779   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    0.1596   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3826   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.6154    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.1741    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -0.3405    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.1242    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8503    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.0817    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.4597   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -3.2788   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.9544   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.8353    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.4554   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.6479   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.5022    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.9790   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4429   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2248   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    1.0191   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.5309   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.0179   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.6579    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6835    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.1609    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.3113    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.8716    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.8518    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.0403    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.2787    3.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.0869    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.7733    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -0.9909    0.5237 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8  2  1  0
  7  3  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END


  Mrv0541 05061309052D          

 15 16  0  0  0  0            999 V2000
    4.7719    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716   -1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316   -0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3

> <INCHI_KEY>
PGBNIHXXFQBCPU-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.09646256927337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-santalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036364
     RDKit          3D
beta-Santalene
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.6483   -2.3426   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1986   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.0764   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.4140   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.0398   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.0221   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.0779   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    0.1596   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3826   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.6154    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.1741    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -0.3405    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.1242    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8503    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.0817    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.4597   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -3.2788   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.9544   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.8353    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.4554   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.6479   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.5022    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.9790   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4429   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2248   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    1.0191   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.5309   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.0179   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.6579    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6835    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.1609    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.3113    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.8716    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.8518    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.0403    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.2787    3.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.0869    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.7733    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -0.9909    0.5237 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8  2  1  0
  7  3  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.908   1.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.971  -1.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.563  -5.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.987  -3.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.892  -1.253   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.630   0.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.352  -1.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.169   0.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   15                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    5   15                                                       
CONECT   10   13   14                                                       
CONECT   11    1    2    6                                                  
CONECT   12    3   13   15                                                  
CONECT   13    7   10   12                                                  
CONECT   14    8   10   15                                                  
CONECT   15    4    9   12   14                                             
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0036364
HETATM    1  C1  UNL     1       0.648  -2.343  -0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.190  -1.199  -0.825  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.550  -1.076  -1.445  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.471  -0.414  -0.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.003   1.040  -0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.724   1.022  -1.309  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.204   0.078  -2.415  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.633   0.160  -0.677  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.577   0.383  -1.570  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.383   0.615   0.713  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.543  -0.174   1.545  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.924  -0.340   1.062  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.001   0.124   1.725  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.862   0.850   3.014  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.364  -0.082   1.174  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.318  -2.460  -0.072  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.189  -3.279  -0.695  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.890  -1.954  -1.949  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.453  -0.835   0.532  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.514  -0.455  -0.928  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.721   1.648  -1.139  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.957   1.502   0.468  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.390   1.979  -1.665  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.112   0.443  -2.908  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.402  -0.225  -3.085  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.323   1.019  -2.475  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.041  -0.531  -1.934  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.303   1.018  -1.026  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.360   0.658   1.269  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.020   1.683   0.624  1.00  0.00           H  
HETATM   31  H16 UNL     1      -0.071  -1.161   1.839  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.651   0.311   2.583  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.096  -0.872   0.138  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.404   1.852   2.861  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.861   1.040   3.452  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.297   0.279   3.778  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.137  -0.087   1.961  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.635   0.773   0.489  1.00  0.00           H  
HETATM   39  H24 UNL     1      -4.405  -0.991   0.524  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    8
CONECT    3    4    7   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   13   33
CONECT   13   14   15
CONECT   14   34   35   36
CONECT   15   37   38   39
END

HMDB0036364
     RDKit          3D
beta-Santalene
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.6483   -2.3426   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -1.1986   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.0764   -1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.4140   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.0398   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.0221   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.0779   -2.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    0.1596   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.3826   -1.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.6154    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.1741    1.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -0.3405    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    0.1242    1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617    0.8503    3.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642   -0.0817    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.4597   -0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -3.2788   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.9544   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.8353    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.4554   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    1.6479   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    1.5022    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.9790   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    0.4429   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2248   -3.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    1.0191   -2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.5309   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.0179   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    0.6579    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6835    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.1609    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    0.3113    2.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -0.8716    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    1.8518    2.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.0403    3.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975    0.2787    3.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367   -0.0869    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.7733    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045   -0.9909    0.5237 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  8  2  1  0
  7  3  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-beta-Santalene	Kegg
(-)-b-Santalene	Generator
(-)-Β-santalene	Generator
b-Santalene	Generator
Β-santalene	Generator

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane

Traditional Name

β-santalene

CAS Registry Number

511-59-1

SMILES

CC(C)=CCCC1(C)C2CCC(C2)C1=C

InChI Identifier

InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3

InChI Key

PGBNIHXXFQBCPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Bisabolanes (C09718 )
a sesquiterpenoid (CPD-13476 )

Ontology

Physiological effect

Organoleptic effect

Odor

woody

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036364)
Cell membrane (HMDB: HMDB0036364)

Cellular substructure

Extracellular (HMDB: HMDB0036364)
Membrane (HMDB: HMDB0036364)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036364)

Source

Endogenous

Endogenous (HMDB: HMDB0036364)

Plant

Poaceae (HMDB: HMDB0036364)

Animal

Animal (HMDB: HMDB0036364)

Exogenous

Food

Food (HMDB: HMDB0036364)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Herb

Sweet basil (FooDB: FOOD00119)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036364)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036364)

Cellular process

Cell signaling (HMDB: HMDB0036364)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036364)

Role

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	259.00 to 260.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.026 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.145 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	5.56	ALOGPS
logP	4.52	ChemAxon
logS	-4.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	67.45 m³·mol⁻¹	ChemAxon
Polarizability	26.1 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]+	151.083	31661259
DarkChem	[M-H]-	146.332	31661259
DeepCCS	[M+H]+	148.336	30932474
DeepCCS	[M-H]-	145.671	30932474
DeepCCS	[M-2H]-	181.771	30932474
DeepCCS	[M+Na]+	157.309	30932474
AllCCS	[M+H]+	149.6	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	158.1	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	159.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Santalene	CC(C)=CCCC1(C)C2CCC(C2)C1=C	1655.0	Standard polar	33892256
beta-Santalene	CC(C)=CCCC1(C)C2CCC(C2)C1=C	1438.2	Standard non polar	33892256
beta-Santalene	CC(C)=CCCC1(C)C2CCC(C2)C1=C	1446.9	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 - beta-Santalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-9600000000-2ac79b1cfa1a2b52b4ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Santalene 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 - beta-Santalene 10V, Positive-QTOF	splash10-0a4i-1490000000-85df94d982f62fc9d6ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 20V, Positive-QTOF	splash10-0aor-6940000000-f1034ed6d1678e2f0ca6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 40V, Positive-QTOF	splash10-0gb9-9200000000-ceac1c7449c0123fb15b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 10V, Negative-QTOF	splash10-0udi-0090000000-fe0443508baf7943fd83	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 20V, Negative-QTOF	splash10-0udi-0190000000-156450d399003bbb3054	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 40V, Negative-QTOF	splash10-000i-3900000000-e164002c3f88b742d900	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 10V, Positive-QTOF	splash10-05u2-8910000000-485eebbcead36fa427ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 20V, Positive-QTOF	splash10-00dl-9800000000-401973efca86a1559697	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 40V, Positive-QTOF	splash10-00kf-9000000000-b27add738267e32a1d2a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalene 40V, Negative-QTOF	splash10-0gc0-0930000000-19aabe3ec552d0045c8e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10534

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1103631

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for beta-Santalene (HMDB0036364)

MOL for HMDB0036364 (beta-Santalene)

3D MOL for HMDB0036364 (beta-Santalene)

3D SDF for HMDB0036364 (beta-Santalene)

3D-SDF for HMDB0036364 (beta-Santalene)

PDB for HMDB0036364 (beta-Santalene)

3D PDB for HMDB0036364 (beta-Santalene)

SMILES for HMDB0036364 (beta-Santalene)

INCHI for HMDB0036364 (beta-Santalene)

Structure for HMDB0036364 (beta-Santalene)

3D Structure for HMDB0036364 (beta-Santalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra