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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:53:06 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036716

Secondary Accession Numbers

HMDB36716

Metabolite Identification

Common Name

beta-Santalol

Description

beta-Santalol, also known as b-santalenol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, beta-santalol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on beta-Santalol.

Structure

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

HMDB0036716
     RDKit          3D
beta-Santalol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5118    1.3524    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.5968    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.0633   -1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6407    0.6298   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.8926   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.1698   -1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7139    0.0303   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.8142   -0.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6844   -1.6223    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.9862   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5079    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.7441    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.1936    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.1780   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.6173    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    2.2424    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    2.3935    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.0438    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0784   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.9723   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.9941   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.3689   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.3086   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.1248   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.1466   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.1056   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.3063    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -2.6946    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.3337    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.4348   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.0631   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.1269    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.5079    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.7842    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.0246   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.5637    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.2051    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.8529    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.1202   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.1860    1.1816 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  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  8  2  1  0
  7  3  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  6
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  6
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
M  END


  Mrv0541 02241219552D          

 16 17  0  0  0  0            999 V2000
   -2.8286   -0.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5430   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1141   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.8545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.2388    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  6  0  0  0
  5 15  2  0  0  0  0
  1 16  1  1  0  0  0
  4 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0036716

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

> <INCHI_KEY>
OJYKYCDSGQGTRJ-GQYWAMEOSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.21036724476403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.238538235000001

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644023469944937

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079704134246084

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2271

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-santalol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036716
     RDKit          3D
beta-Santalol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5118    1.3524    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.5968    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.0633   -1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6407    0.6298   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.8926   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.1698   -1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7139    0.0303   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.8142   -0.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6844   -1.6223    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.9862   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5079    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.7441    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.1936    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.1780   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.6173    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    2.2424    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    2.3935    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.0438    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0784   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.9723   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.9941   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.3689   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.3086   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.1248   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.1466   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.1056   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.3063    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -2.6946    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.3337    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.4348   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.0631   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.1269    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.5079    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.7842    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.0246   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.5637    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.2051    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.8529    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.1202   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.1860    1.1816 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  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  8  2  1  0
  7  3  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  6
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  6
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
M  END

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      -5.280  -0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.614  -1.595   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.614  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.280  -3.905   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.946  -3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.946  -1.595   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.613  -0.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.279  -1.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.055  -0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.388  -1.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.722  -0.825   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.388  -3.135   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.722  -3.905   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.946  -0.055   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.613  -3.905   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.881  -2.312   0.000  0.00  0.00           C+0
CONECT    1    2    6   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    1    7   14                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    6                                                            
CONECT   15    5                                                            
CONECT   16    1    4                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0036716
HETATM    1  C1  UNL     1      -1.512   1.352   1.136  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.603   0.597   0.059  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.172   1.063  -1.227  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.641   0.630  -1.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.489  -0.893  -1.172  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.004  -1.170  -1.383  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.714   0.030  -2.267  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.211  -0.814  -0.141  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.684  -1.622   1.057  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.232  -0.986  -0.375  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.150  -0.508   0.732  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.573  -0.744   0.403  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.480   0.194   0.259  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.923  -0.178  -0.079  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.123   1.617   0.398  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.829   2.242   1.426  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.878   2.393   1.082  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.112   1.044   2.099  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.007   2.078  -1.499  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.085   0.972  -2.134  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.154   0.994  -0.286  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.907  -1.369  -0.299  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.995  -1.309  -2.087  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.786  -2.125  -1.821  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.711   0.147  -2.613  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.484   0.106  -3.080  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.036  -1.306   1.911  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.681  -2.695   0.868  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.713  -1.334   1.351  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.575  -0.435  -1.272  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.474  -2.063  -0.626  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.979  -1.127   1.671  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.901   0.508   1.050  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.950  -1.784   0.259  1.00  0.00           H  
HETATM   35  H19 UNL     1       5.092  -0.025  -1.148  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.537   0.564   0.476  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.090  -1.205   0.263  1.00  0.00           H  
HETATM   38  H22 UNL     1       2.061   1.853   0.355  1.00  0.00           H  
HETATM   39  H23 UNL     1       3.540   2.120  -0.547  1.00  0.00           H  
HETATM   40  H24 UNL     1       4.071   3.186   1.182  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3    8
CONECT    3    4    7   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7    8   24
CONECT    7   25   26
CONECT    8    9   10
CONECT    9   27   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   13   34
CONECT   13   14   15
CONECT   14   35   36   37
CONECT   15   16   38   39
CONECT   16   40
END

HMDB0036716
     RDKit          3D
beta-Santalol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.5118    1.3524    1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    0.5968    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    1.0633   -1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6407    0.6298   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.8926   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.1698   -1.3834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7139    0.0303   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.8142   -0.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6844   -1.6223    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318   -0.9862   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.5079    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -0.7441    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.1936    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.1780   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.6173    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288    2.2424    1.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783    2.3935    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.0438    2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    2.0784   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    0.9723   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541    0.9941   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.3689   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952   -1.3086   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.1248   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    0.1466   -2.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.1056   -3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358   -1.3063    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -2.6946    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -1.3337    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.4348   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -2.0631   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -1.1269    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007    0.5079    1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.7842    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.0246   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370    0.5637    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905   -1.2051    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    1.8529    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.1202   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.1860    1.1816 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  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  8  2  1  0
  7  3  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  6
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  6
  7 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol	ChEBI
2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol	ChEBI
beta-Santalenol	ChEBI
(1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol	Generator
(1S-(1Α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol	Generator
b-Santalenol	Generator
Β-santalenol	Generator
b-Santalol	Generator
Β-santalol	Generator
(-)-(Z)-beta-Santalol	HMDB
(-)-beta-Santalol	HMDB
(Z)-beta-Santalol	HMDB
beta-(Z)-Santalol	HMDB
cis-b-Santalol	HMDB
cis-beta-Santalol	HMDB
FEMA 3006	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol

Traditional Name

β-santalol

CAS Registry Number

77-42-9

SMILES

C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C

InChI Identifier

InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

InChI Key

OJYKYCDSGQGTRJ-GQYWAMEOSA-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
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

penten-1-ols (CHEBI:10441 )
norbornane monoterpenoid (CHEBI:10441 )
Campherenane and santalane sesquiterpenoids (LMPR0103800003 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	311.00 to 313.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.19 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.446 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	4.42	ALOGPS
logP	3.24	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.23 m³·mol⁻¹	ChemAxon
Polarizability	27.21 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]+	155.29	31661259
DarkChem	[M-H]-	150.395	31661259
DeepCCS	[M+H]+	169.18	30932474
DeepCCS	[M-H]-	166.822	30932474
DeepCCS	[M-2H]-	199.709	30932474
DeepCCS	[M+Na]+	175.273	30932474
AllCCS	[M+H]+	154.3	32859911
AllCCS	[M+H-H2O]+	150.6	32859911
AllCCS	[M+NH4]+	157.7	32859911
AllCCS	[M+Na]+	158.7	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	162.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Santalol	C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C	2433.4	Standard polar	33892256
beta-Santalol	C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C	1691.0	Standard non polar	33892256
beta-Santalol	C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C	1706.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
beta-Santalol,1TMS,isomer #1	C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO[Si](C)(C)C	1726.1	Semi standard non polar	33892256
beta-Santalol,1TBDMS,isomer #1	C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO[Si](C)(C)C(C)(C)C	1960.3	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 - beta-Santalol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0603-8920000000-5ecc49b8f3267a9c33d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Santalol GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9880000000-ccd392a1f733a8a546e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Santalol 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-Santalol 10V, Positive-QTOF	splash10-0fk9-0290000000-0f8090b4ab9f8d213541	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 20V, Positive-QTOF	splash10-0uk9-7960000000-a1734541a3fc0a08f59d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 40V, Positive-QTOF	splash10-014r-9300000000-2feb2c3c20111921c4e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 10V, Negative-QTOF	splash10-014i-0090000000-937e2fbe83a997812ab3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 20V, Negative-QTOF	splash10-014i-0290000000-0e2a36e2e15250545297	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 40V, Negative-QTOF	splash10-059i-4910000000-2e14f7cf35d3bd297c2d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 20V, Negative-QTOF	splash10-014i-0090000000-3c9a230b4e12a301683c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 40V, Negative-QTOF	splash10-014i-0970000000-7a458969bccb72fc949e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 10V, Positive-QTOF	splash10-00dj-6910000000-fc0fa14e01d23203d3ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 20V, Positive-QTOF	splash10-01c0-8910000000-12e687e25f96600566c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalol 40V, Positive-QTOF	splash10-00kf-9100000000-a2c162e3a7223af8fbfe	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

BiGG ID

Not Available

Wikipedia Link

Β-Santalol

METLIN ID

Not Available

PubChem Compound

6857681

PDB ID

Not Available

ChEBI ID

10441

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1377041

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-Santalol (HMDB0036716)

MOL for HMDB0036716 (beta-Santalol)

3D MOL for HMDB0036716 (beta-Santalol)

3D SDF for HMDB0036716 (beta-Santalol)

3D-SDF for HMDB0036716 (beta-Santalol)

PDB for HMDB0036716 (beta-Santalol)

3D PDB for HMDB0036716 (beta-Santalol)

SMILES for HMDB0036716 (beta-Santalol)

INCHI for HMDB0036716 (beta-Santalol)

Structure for HMDB0036716 (beta-Santalol)

3D Structure for HMDB0036716 (beta-Santalol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra