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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:18:23 UTC

Update Date

2022-03-07 02:55:36 UTC

HMDB ID

HMDB0038024

Secondary Accession Numbers

HMDB38024

Metabolite Identification

Common Name

beta-Santalyl acetate

Description

beta-Santalyl acetate, also known as b-santalyl acetic acid, 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 beta-Santalyl acetate.

Structure

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

HMDB0038024
     RDKit          3D
beta-Santalyl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.3328   -0.4997    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.3465    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6386    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.0130    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.1860   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.0834   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.2672   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.0508   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.3540    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -1.4145   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.3159   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.7465   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -0.5775   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.1065   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.0956    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.2413    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.2322    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    3.3815    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.1731   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.0973    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.2396    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.3426    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.7456    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -0.9006    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.7540   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -1.0023   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.0140   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.6375    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.9634   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -2.4460   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -2.5704    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.2538   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.9848   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.1428    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    0.3018   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.3464    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.2719   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.1721    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.0486   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.3728   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -0.5121    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.4918    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    3.8667    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    4.0715   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.9781   -0.0779 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
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  2  1  0
  7  3  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
M  END


  Mrv0541 02241219212D          

 19 20  0  0  0  0            999 V2000
    0.4608    1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038024

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-

> <INCHI_KEY>
RCFGRZLLBGMERD-SDQBBNPISA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.3871

> <EXACT_MASS>
262.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29991089866995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-yl acetate

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
3.679663645333334

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991092645082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.3786

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038024
     RDKit          3D
beta-Santalyl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.3328   -0.4997    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.3465    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6386    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.0130    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.1860   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.0834   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.2672   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.0508   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.3540    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -1.4145   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.3159   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.7465   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -0.5775   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.1065   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.0956    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.2413    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.2322    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    3.3815    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.1731   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.0973    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.2396    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.3426    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.7456    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -0.9006    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.7540   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -1.0023   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.0140   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.6375    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.9634   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -2.4460   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -2.5704    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.2538   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.9848   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.1428    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    0.3018   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.3464    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.2719   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.1721    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.0486   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.3728   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -0.5121    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.4918    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    3.8667    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    4.0715   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.9781   -0.0779 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
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  2  1  0
  7  3  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  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       0.860   3.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.860   4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.376   4.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.064   3.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.100   2.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.793   0.984   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.793  -0.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.032  -1.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.895  -3.011   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.517  -3.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.860  -2.873   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.134  -3.837   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.895   3.601   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.379   3.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.447   1.810   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.411   0.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.997  -3.529   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.134  -2.873   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.997  -4.841   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4   15                                                  
CONECT    6    7   15                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   17                                                       
CONECT   12    9                                                            
CONECT   13   14                                                            
CONECT   14    2   13   15                                                  
CONECT   15    5    6   14   16                                             
CONECT   16   15                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0038024
HETATM    1  C1  UNL     1      -1.333  -0.500   2.403  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.976  -0.347   1.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.070   0.639   1.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.303  -0.013   0.457  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.001  -0.186  -0.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.469  -0.083  -0.991  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.479   1.267  -0.238  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.829  -1.051  -0.037  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.585  -2.354   0.113  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.433  -1.414  -0.371  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.551  -0.316  -0.480  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.925  -0.747  -0.821  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.002  -0.577  -0.101  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.302  -1.106  -0.662  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.954   0.096   1.205  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.822   1.241   1.078  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.611   2.232   0.156  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.574   3.381   0.107  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.635   2.173  -0.624  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.565   0.097   3.263  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.555  -1.240   2.474  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.238   1.343   1.826  1.00  0.00           H  
HETATM   23  H4  UNL     1      -5.131   0.746   0.579  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.624  -0.901   0.990  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.334   0.754  -1.528  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.417  -1.002  -1.526  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.035  -0.014  -1.973  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.511   1.638   0.026  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.182   1.963  -0.699  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.497  -2.446  -0.458  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.863  -2.570   1.188  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.959  -3.254  -0.166  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.447  -1.985  -1.323  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.084  -2.143   0.403  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.237   0.302  -1.381  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.459   0.346   0.383  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.066  -1.272  -1.796  1.00  0.00           H  
HETATM   38  H19 UNL     1       5.073  -1.172   0.116  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.063  -2.049  -1.161  1.00  0.00           H  
HETATM   40  H21 UNL     1       4.591  -0.373  -1.448  1.00  0.00           H  
HETATM   41  H22 UNL     1       3.481  -0.512   2.005  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.011   0.492   1.534  1.00  0.00           H  
HETATM   43  H24 UNL     1       4.601   3.867   1.117  1.00  0.00           H  
HETATM   44  H25 UNL     1       4.348   4.072  -0.706  1.00  0.00           H  
HETATM   45  H26 UNL     1       5.609   2.978  -0.078  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3    8
CONECT    3    4    7   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    8   27
CONECT    7   28   29
CONECT    8    9   10
CONECT    9   30   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38   39   40
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   43   44   45
END

HMDB0038024
     RDKit          3D
beta-Santalyl acetate
 45 46  0  0  0  0  0  0  0  0999 V2000
   -1.3328   -0.4997    2.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -0.3465    1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6386    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031   -0.0130    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -0.1860   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688   -0.0834   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    1.2672   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8290   -1.0508   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851   -2.3540    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325   -1.4145   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506   -0.3159   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9253   -0.7465   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -0.5775   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.1065   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.0956    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    1.2413    1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    2.2322    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    3.3815    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    2.1731   -0.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    0.0973    3.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.2396    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.3426    1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1307    0.7456    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -0.9006    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.7540   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -1.0023   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -0.0140   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    1.6375    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.9634   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -2.4460   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -2.5704    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -3.2538   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.9848   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -2.1428    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    0.3018   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.3464    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -1.2719   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732   -1.1721    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0628   -2.0486   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906   -0.3728   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813   -0.5121    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    0.4918    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    3.8667    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    4.0715   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6095    2.9781   -0.0779 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
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  2  1  0
  7  3  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Santalyl acetate	Generator
b-Santalyl acetic acid	Generator
beta-Santalyl acetic acid	Generator
Β-santalyl acetate	Generator
Β-santalyl acetic acid	Generator
(2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetic acid	Generator

Chemical Formula

C₁₇H₂₆O₂

Average Molecular Weight

262.3871

Monoisotopic Molecular Weight

262.193280076

IUPAC Name

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

Traditional Name

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

CAS Registry Number

77-43-0

SMILES

CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C

InChI Identifier

InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-

InChI Key

RCFGRZLLBGMERD-SDQBBNPISA-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	383.00 to 385.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	45.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.480 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	5.07	ALOGPS
logP	3.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	78.38 m³·mol⁻¹	ChemAxon
Polarizability	31.3 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]+	164.064	31661259
DarkChem	[M-H]-	158.74	31661259
DeepCCS	[M+H]+	166.068	30932474
DeepCCS	[M-H]-	163.71	30932474
DeepCCS	[M-2H]-	196.596	30932474
DeepCCS	[M+Na]+	172.161	30932474
AllCCS	[M+H]+	165.7	32859911
AllCCS	[M+H-H2O]+	162.4	32859911
AllCCS	[M+NH4]+	168.7	32859911
AllCCS	[M+Na]+	169.6	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	172.1	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Santalyl acetate	CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C	2221.6	Standard polar	33892256
beta-Santalyl acetate	CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C	1778.6	Standard non polar	33892256
beta-Santalyl acetate	CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C	1867.2	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-Santalyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00rf-9840000000-bfbcc5ddfed7844cfee5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - beta-Santalyl acetate 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-Santalyl acetate 10V, Positive-QTOF	splash10-0ik9-1290000000-336def1de7f59071d695	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Positive-QTOF	splash10-0udi-2970000000-b215d99219a227887e1f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Positive-QTOF	splash10-014i-9500000000-7e0a43aaed25e89ed322	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Negative-QTOF	splash10-03di-3090000000-67a096677c5c95a71370	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Negative-QTOF	splash10-0bt9-9170000000-84566c6e9a5d6c6954d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Negative-QTOF	splash10-052f-9420000000-ea86bc811fb2be8caa13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Positive-QTOF	splash10-001i-9740000000-14afa26ad12768b3aeee	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Positive-QTOF	splash10-00si-7910000000-b2f667fc52b4b22fead9	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Positive-QTOF	splash10-00ne-9000000000-03c1dcdf9159ad95fe4a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Negative-QTOF	splash10-0udi-2090000000-d296a28722344176bc03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Negative-QTOF	splash10-0bt9-7490000000-69c5f4a8ff66a5cad4a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Negative-QTOF	splash10-0a4i-9820000000-1a3e1eb9d3791d9d89f1	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB017233

KNApSAcK ID

Not Available

Chemspider ID

14993148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20402280

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1045491

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-Santalyl acetate (HMDB0038024)

MOL for HMDB0038024 (beta-Santalyl acetate)

3D MOL for HMDB0038024 (beta-Santalyl acetate)

3D SDF for HMDB0038024 (beta-Santalyl acetate)

3D-SDF for HMDB0038024 (beta-Santalyl acetate)

PDB for HMDB0038024 (beta-Santalyl acetate)

3D PDB for HMDB0038024 (beta-Santalyl acetate)

SMILES for HMDB0038024 (beta-Santalyl acetate)

INCHI for HMDB0038024 (beta-Santalyl acetate)

Structure for HMDB0038024 (beta-Santalyl acetate)

3D Structure for HMDB0038024 (beta-Santalyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra