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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:27:11 UTC

Update Date

2021-09-23 22:27:12 UTC

HMDB ID

HMDB0302996

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Muurolene

Description

(4S,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (4S,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene.

Structure

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

HMDB0302996
     RDKit          3D
beta-Muurolene
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.9786    3.4907   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.0740   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.5485    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.1030    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.3528    0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7147   -1.8378    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -2.4922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -2.1786   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.5953   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.1011   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.5183   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.1188    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.1398   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.4784   -0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0849    1.0639   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    4.1483    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    3.6105   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.8548   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    2.1929    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -0.0770    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -0.4744    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.1960    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.3662    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -2.3967   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.5882    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.1716    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8749   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -3.2797   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.9801   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.9866    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.1717   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.6330   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.8834    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.1863    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.8468    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.8059   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.1255   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.9481   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.3946    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6055   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3120   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  6
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 15 41  1  0
M  END


  Mrv0541 02241212592D          

 17 18  0  0  0  0            999 V2000
   -3.4768    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7623   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0479    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3334   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9057   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623    0.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  1  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302996

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC=C(C)C[C@@]1([H])[C@@H](CCC2C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,12-15H,6-9H2,1-4H3/t12?,13-,14+,15-/m0/s1

> <INCHI_KEY>
IHQBZSSZQWCOOB-DKUMPPAJSA-N

> <FORMULA>
C15H26

> <MOLECULAR_WEIGHT>
206.3669

> <EXACT_MASS>
206.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.79440377065086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.853927179

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.7484

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302996
     RDKit          3D
beta-Muurolene
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.9786    3.4907   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.0740   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.5485    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.1030    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.3528    0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7147   -1.8378    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -2.4922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -2.1786   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.5953   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.1011   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.5183   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.1188    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.1398   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.4784   -0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0849    1.0639   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    4.1483    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    3.6105   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.8548   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    2.1929    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -0.0770    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -0.4744    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.1960    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.3662    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -2.3967   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.5882    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.1716    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8749   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -3.2797   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.9801   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.9866    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.1717   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.6330   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.8834    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.1863    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.8468    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.8059   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.1255   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.9481   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.3946    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6055   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3120   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  6
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 15 41  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      -6.490   0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.824  -0.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.824  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.490  -2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.156  -2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.156  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.823   0.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.823  -2.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.489  -2.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.489  -0.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.157  -2.805   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.823  -4.345   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.489  -5.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.156  -5.115   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -5.156  -3.575   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -5.156   1.045   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -3.823   1.815   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   15                                             
CONECT    6    1    7    5   16                                             
CONECT    7    6   10   17                                                  
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9                                                       
CONECT   11    3                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0302996
HETATM    1  C1  UNL     1       1.979   3.491  -0.580  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.864   2.074  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.422   1.548   0.901  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.212   0.103   1.153  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.782  -0.353   0.977  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.715  -1.838   0.732  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.083  -2.492   0.838  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.174  -2.179  -0.639  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.220  -1.595  -0.691  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.102  -0.101  -0.710  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.428   0.518  -0.298  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.864   0.119   1.071  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.523   0.140  -1.274  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.065   0.478  -0.010  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.085   1.064  -1.002  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.347   4.148   0.045  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.764   3.611  -1.652  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.031   3.855  -0.439  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.994   2.193   1.544  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.560  -0.077   2.212  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.919  -0.474   0.523  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.309  -0.196   1.994  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.068  -2.366   1.463  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.657  -2.397  -0.106  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.894  -3.588   0.960  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.640  -2.172   1.723  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.815  -1.875  -1.461  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.068  -3.280  -0.681  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.698  -1.980  -1.616  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.769  -1.987   0.187  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.006   0.172  -1.807  1.00  0.00           H  
HETATM   32  H17 UNL     1      -2.373   1.633  -0.318  1.00  0.00           H  
HETATM   33  H18 UNL     1      -3.627   0.883   1.406  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.053   0.186   1.824  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.402  -0.847   1.106  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.030  -0.806  -0.997  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.139   0.125  -2.318  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.305   0.948  -1.265  1.00  0.00           H  
HETATM   39  H24 UNL     1      -0.315   1.395   0.539  1.00  0.00           H  
HETATM   40  H25 UNL     1       0.600   1.605  -1.814  1.00  0.00           H  
HETATM   41  H26 UNL     1       1.806   0.312  -1.329  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5   20   21
CONECT    5    6   14   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   14   31
CONECT   11   12   13   32
CONECT   12   33   34   35
CONECT   13   36   37   38
CONECT   14   15   39
CONECT   15   40   41
END

HMDB0302996
     RDKit          3D
beta-Muurolene
 41 42  0  0  0  0  0  0  0  0999 V2000
    1.9786    3.4907   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    2.0740   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.5485    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    0.1030    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -0.3528    0.9773 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7147   -1.8378    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -2.4922    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -2.1786   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.5953   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.1011   -0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4281    0.5183   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8640    0.1188    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231    0.1398   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0647    0.4784   -0.0105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0849    1.0639   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    4.1483    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    3.6105   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    3.8548   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    2.1929    1.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -0.0770    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -0.4744    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -0.1960    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.3662    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -2.3967   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938   -3.5882    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.1716    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8749   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -3.2797   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.9801   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.9866    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.1717   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.6330   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.8834    1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.1863    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -0.8468    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.8059   -0.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    0.1255   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.9481   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.3946    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.6055   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.3120   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15  2  1  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  6
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  1
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Muurolene	Generator
Β-muurolene	Generator

Chemical Formula

C₁₅H₂₆

Average Molecular Weight

206.3669

Monoisotopic Molecular Weight

206.203450832

IUPAC Name

(4S,4aS,8aR)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalene

Traditional Name

(4S,4aS,8aR)-4-isopropyl-1,6-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalene

CAS Registry Number

Not Available

SMILES

[H][C@]12CC=C(C)C[C@@]1([H])[C@@H](CCC2C)C(C)C

InChI Identifier

InChI=1S/C15H26/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,12-15H,6-9H2,1-4H3/t12?,13-,14+,15-/m0/s1

InChI Key

IHQBZSSZQWCOOB-DKUMPPAJSA-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
Cadinane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Cloves (FooDB: FOOD00179)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.13	ALOGPS
logP	4.85	ChemAxon
logS	-5.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	67.75 m³·mol⁻¹	ChemAxon
Polarizability	26.79 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
AllCCS	[M+H]+	148.712	32859911
AllCCS	[M+H-H2O]+	144.842	32859911
AllCCS	[M+Na]+	153.35	32859911
AllCCS	[M+NH4]+	152.313	32859911
AllCCS	[M-H]-	158.113	32859911
AllCCS	[M+Na-2H]-	158.842	32859911
AllCCS	[M+HCOO]-	159.744	32859911
DeepCCS	[M-2H]-	188.657	30932474
DeepCCS	[M+Na]+	163.449	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 10V, Positive-QTOF	splash10-0a4i-0490000000-a78a7e360f8f15d81d4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 20V, Positive-QTOF	splash10-0aor-2920000000-5da7a25b09b7bcc213aa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 40V, Positive-QTOF	splash10-0v03-5900000000-1dae13f549fcc3d68c9a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 10V, Negative-QTOF	splash10-0a4i-0090000000-035dad4a3fb44c12a2e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 20V, Negative-QTOF	splash10-0a4i-0190000000-2e11a7835c21260f4ded	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 40V, Negative-QTOF	splash10-06rj-1910000000-297c85cdb7e39bf8521d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 10V, Positive-QTOF	splash10-0a4i-3890000000-3f8de80934239ff98877	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 20V, Positive-QTOF	splash10-0a4j-8940000000-5c9b6715c3914a48321a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 40V, Positive-QTOF	splash10-052g-9100000000-28b854ef36ab468a2c08	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 10V, Negative-QTOF	splash10-0a4i-0090000000-4ee51b591eda4d799724	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 20V, Negative-QTOF	splash10-0a4i-0090000000-4ee51b591eda4d799724	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Muurolene 40V, Negative-QTOF	splash10-0udi-0090000000-a101e21c9b19831092fb	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007199

KNApSAcK ID

Not Available

Chemspider ID

59696426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for beta-Muurolene (HMDB0302996)

MOL for HMDB0302996 (beta-Muurolene)

3D MOL for HMDB0302996 (beta-Muurolene)

3D SDF for HMDB0302996 (beta-Muurolene)

3D-SDF for HMDB0302996 (beta-Muurolene)

PDB for HMDB0302996 (beta-Muurolene)

3D PDB for HMDB0302996 (beta-Muurolene)

SMILES for HMDB0302996 (beta-Muurolene)

INCHI for HMDB0302996 (beta-Muurolene)

Structure for HMDB0302996 (beta-Muurolene)

3D Structure for HMDB0302996 (beta-Muurolene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra