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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:35 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030232

Secondary Accession Numbers

HMDB30232

Metabolite Identification

Common Name

(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol

Description

(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol.

Structure

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

HMDB0030232
     RDKit          3D
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.0206   -0.2290    2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.0466    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.2714   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.8509   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.8899   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.2208   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.2350   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1365    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5699    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.8289    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    0.8854    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.2003    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.3506   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.8157   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.9727    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.9826    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4643    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.1422    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.7030   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -0.6300   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.8250   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.8619   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5516   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.6205   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    2.1079   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.4244   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.2423    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.8467    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.6167    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.8838    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    0.7011    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.7611    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.0444    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.1695   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.9027   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.5412   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.3020   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.6910   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3451    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -0.0746    0.8278 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  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  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  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 02241211022D          

 16 17  0  0  0  0            999 V2000
   -0.9961    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913    2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030232

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CO)=C\CCC1(C)C2CCC(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-

> <INCHI_KEY>
OJYKYCDSGQGTRJ-WZUFQYTHSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.195700335309084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{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

$$$$

HMDB0030232
     RDKit          3D
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.0206   -0.2290    2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.0466    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.2714   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.8509   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.8899   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.2208   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.2350   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1365    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5699    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.8289    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    0.8854    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.2003    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.3506   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.8157   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.9727    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.9826    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4643    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.1422    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.7030   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -0.6300   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.8250   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.8619   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5516   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.6205   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    2.1079   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.4244   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.2423    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.8467    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.6167    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.8838    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    0.7011    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.7611    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.0444    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.1695   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.9027   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.5412   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.3020   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.6910   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3451    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -0.0746    0.8278 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  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  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  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      -1.859   3.099   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.344   2.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.895   4.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.895   2.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.135   1.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.099   2.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.410   4.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.446   0.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.482   1.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.757   0.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.757  -1.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.997  -1.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.859  -3.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.099  -4.339   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.482  -4.201   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.895  -3.375   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
CONECT    8    9                                                            
CONECT    9    2    5    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0030232
HETATM    1  C1  UNL     1      -3.021  -0.229   2.186  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.449  -0.047   1.030  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.052   0.271  -0.262  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.858  -0.851  -1.257  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.375  -0.890  -1.546  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.822   0.221  -0.648  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.977   1.235  -0.798  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.952  -0.136   0.795  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.589  -1.570   1.092  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.233   0.829   1.655  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.236   0.885   1.635  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.920   1.200   0.387  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.778   0.351  -0.156  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.419   0.816  -1.461  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.153  -0.973   0.349  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.548  -0.983   0.602  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.502  -0.464   3.109  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.110  -0.142   2.252  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.035   0.703  -0.249  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.463  -0.630  -2.151  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.188  -1.825  -0.872  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.913  -1.862  -1.309  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.170  -0.552  -2.592  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.104   0.621  -1.007  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.849   2.108  -0.164  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.201   1.424  -1.846  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.455  -2.242   0.947  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.270  -1.847   0.474  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.359  -1.617   2.191  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.597   1.884   1.425  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.605   0.701   2.724  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.498   1.761   2.352  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.745   0.044   2.144  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.728   2.169  -0.133  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.369   1.903  -1.558  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.510   0.541  -1.418  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.982   0.302  -2.319  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.036  -1.691  -0.514  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.639  -1.345   1.235  1.00  0.00           H  
HETATM   40  H24 UNL     1       4.839  -0.075   0.828  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

HMDB0030232
     RDKit          3D
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.0206   -0.2290    2.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -0.0466    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    0.2714   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.8509   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.8899   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8225    0.2208   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    1.2350   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -0.1365    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -1.5699    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.8289    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    0.8854    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9196    1.2003    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.3506   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.8157   -1.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534   -0.9727    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.9826    0.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.4643    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.1422    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    0.7030   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4628   -0.6300   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.8250   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.8619   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5516   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    0.6205   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    2.1079   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    1.4244   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -2.2423    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.8467    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -1.6167    2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.8838    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    0.7011    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    1.7611    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.0444    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    2.1695   -0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.9027   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.5412   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.3020   -2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -1.6910   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3451    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389   -0.0746    0.8278 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  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  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  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
(2R,6S,7S,10Z)-b-Santala-3(15),10-dien-12-ol	Generator
(2R,6S,7S,10Z)-Β-santala-3(15),10-dien-12-ol	Generator
Santalol	MeSH, HMDB
b-Santalol	Generator
Β-santalol	Generator
Epi-b-santalol	Generator
Epi-β-santalol	Generator

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-ol

Traditional Name

β-santalol

CAS Registry Number

Not Available

SMILES

C\C(CO)=C\CCC1(C)C2CCC(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-

InChI Key

OJYKYCDSGQGTRJ-WZUFQYTHSA-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

Campherenane and santalane sesquiterpenoids (C09720 )
Sesquiterpenoids (C15) (C09720 )

Ontology

Not Available

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	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	27.2 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]+	151.697	31661259
DarkChem	[M-H]-	147.695	31661259
DeepCCS	[M+H]+	162.882	30932474
DeepCCS	[M-H]-	160.524	30932474
DeepCCS	[M-2H]-	193.618	30932474
DeepCCS	[M+Na]+	169.019	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
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol	C\C(CO)=C\CCC1(C)C2CCC(C2)C1=C	2385.9	Standard polar	33892256
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol	C\C(CO)=C\CCC1(C)C2CCC(C2)C1=C	1708.7	Standard non polar	33892256
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol	C\C(CO)=C\CCC1(C)C2CCC(C2)C1=C	1720.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol,1TMS,isomer #1	C=C1C2CCC(C2)C1(C)CC/C=C(/C)CO[Si](C)(C)C	1799.0	Semi standard non polar	33892256
(2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol,1TBDMS,isomer #1	C=C1C2CCC(C2)C1(C)CC/C=C(/C)CO[Si](C)(C)C(C)(C)C	2031.4	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 - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0603-8920000000-5ecc49b8f3267a9c33d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-9880000000-ccd392a1f733a8a546e5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 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 - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 10V, Positive-QTOF	splash10-0fk9-1290000000-8f0808a293dbe2a15f47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 20V, Positive-QTOF	splash10-0uk9-6960000000-ff8f6cc1608e420f4d79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 40V, Positive-QTOF	splash10-0gb9-9300000000-554a84f1aa90d176d005	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 10V, Negative-QTOF	splash10-014i-0090000000-71745dd1b2743ecceb5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 20V, Negative-QTOF	splash10-014i-0390000000-42846b8821cf2fd358eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 40V, Negative-QTOF	splash10-059i-4910000000-9b1cca6c08d73742424e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 10V, Positive-QTOF	splash10-00dj-6910000000-fc0fa14e01d23203d3ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 20V, Positive-QTOF	splash10-01c0-8910000000-12e687e25f96600566c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 40V, Positive-QTOF	splash10-00kf-9100000000-a2c162e3a7223af8fbfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 20V, Negative-QTOF	splash10-014i-0090000000-3c9a230b4e12a301683c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol 40V, Negative-QTOF	splash10-014i-0970000000-7a458969bccb72fc949e	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

5281532

PDB ID

Not Available

ChEBI ID

Not Available

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 (2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol (HMDB0030232)

MOL for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

3D MOL for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

3D SDF for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

3D-SDF for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

PDB for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

3D PDB for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

SMILES for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

INCHI for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

Structure for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

3D Structure for HMDB0030232 ((2R,6S,7S,10Z)-beta-Santala-3(15),10-dien-12-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra