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Showing metabocard for Cuparene (HMDB0302719)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:04:20 UTC
Update Date2021-09-23 20:04:22 UTC
HMDB IDHMDB0302719
Secondary Accession NumbersNone
Metabolite Identification
Common NameCuparene
DescriptionCuparene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, cuparene is considered to be an isoprenoid lipid molecule. Cuparene can be found in lovage and pepper (spice), which makes cuparene a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302719 (Cuparene)


  Mrv0541 02241221072D          

 15 16  0  0  1  0            999 V2000
    1.6110   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4172   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.2375    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302719 (Cuparene)

HMDB0302719
     RDKit          3D
Cuparene
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.4128   -1.5479    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0283    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.0232    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.4325    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -0.0929   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.3802   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6852   -0.1851   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.8927   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.4087    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.1895    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.0513    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.2845    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.1308   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.0972   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -1.5537   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.6897    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.8319    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -2.4921    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.4044    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2167    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.0353   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2792   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3391   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    2.3024   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    2.1477   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.0375    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    3.0972   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    1.0079    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    1.4012    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -1.6375    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.2901    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.0528    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.7067   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.1438   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    0.0562   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.5318   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.3503   -0.6742 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  2  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
M  END
Download

3D SDF for HMDB0302719 (Cuparene)


  Mrv0541 02241221072D          

 15 16  0  0  1  0            999 V2000
    1.6110   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915   -1.6320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4172   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1669   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.2375    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302719

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)[C@]1(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1

> <INCHI_KEY>
SLKPBCXNFNIJSV-HNNXBMFYSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.3352

> <EXACT_MASS>
202.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.503259300195005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.044201119666666

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.18860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cuparene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302719 (Cuparene)

HMDB0302719
     RDKit          3D
Cuparene
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.4128   -1.5479    1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -1.0283    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.0232    1.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.4325    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7034   -0.0929   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.3802   -0.7761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6852   -0.1851   -2.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.8927   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    2.4087    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.1895    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.0513    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.2845    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.1308   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.0972   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -1.5537   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.6897    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.8319    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -2.4921    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.4044    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2167    1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.0353   -2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.2792   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.3391   -2.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012    2.3024   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    2.1477   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057    3.0375    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229    3.0972   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    1.0079    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    1.4012    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -1.6375    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.2901    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -2.0528    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.7067   -1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    1.1438   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849    0.0562   -0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.5318   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -2.3503   -0.6742 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  2  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15  2  1  0
 11  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
M  END
Download

PDB for HMDB0302719 (Cuparene)

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       3.007  -0.997   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.977  -2.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.946  -0.997   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.223  -3.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.747  -4.511   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.207  -4.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.731  -3.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.779  -3.351   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.312  -1.913   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.814  -2.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.857  -1.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.396   0.354   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.439   1.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.893   0.690   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.149  -0.443   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0302719 (Cuparene)

COMPND    HMDB0302719
HETATM    1  C1  UNL     1       4.413  -1.548   1.547  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.146  -1.028   0.950  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.409  -0.023   1.546  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.211   0.432   0.993  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.703  -0.093  -0.185  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.550   0.380  -0.776  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.685  -0.185  -2.194  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.620   1.893  -0.903  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.413   2.409   0.282  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.002   1.190   0.964  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.771   0.051   0.002  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.844  -1.285   0.626  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.953   0.131  -0.994  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.448  -1.097  -0.778  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.641  -1.554  -0.220  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.209  -1.690   0.758  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.850  -0.832   2.264  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.234  -2.492   2.092  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.790   0.404   2.464  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.649   1.217   1.467  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.291   0.035  -2.679  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.880  -1.279  -2.108  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.513   0.339  -2.726  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.401   2.302  -0.930  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.174   2.148  -1.846  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.806   3.037   0.956  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.223   3.097  -0.093  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.646   1.008   1.980  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.110   1.401   1.073  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.916  -1.637   0.647  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.533  -1.290   1.694  1.00  0.00           H  
HETATM   32  H17 UNL     1      -1.284  -2.053   0.034  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.982  -0.707  -1.692  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.927   1.144  -1.501  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.885   0.056  -0.348  1.00  0.00           H  
HETATM   36  H21 UNL     1       1.088  -1.532  -1.697  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.233  -2.350  -0.674  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   15
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   14
CONECT    6    7    8   11
CONECT    7   21   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   13
CONECT   12   30   31   32
CONECT   13   33   34   35
CONECT   14   15   15   36
CONECT   15   37
END
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SMILES for HMDB0302719 (Cuparene)

CC1=CC=C(C=C1)[C@]1(C)CCCC1(C)C
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INCHI for HMDB0302719 (Cuparene)

InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H22
Average Molecular Weight202.3352
Monoisotopic Molecular Weight202.172150704
IUPAC Name1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
Traditional Namecuparene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)[C@]1(C)CCCC1(C)C
InChI Identifier
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
InChI KeySLKPBCXNFNIJSV-HNNXBMFYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Cuparane sesquiterpenoid
  • Sesquiterpenoid
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.06ALOGPS
logP5.04ChemAxon
logS-5.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.19 m³·mol⁻¹ChemAxon
Polarizability25.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.33332859911
AllCCS[M+H-H2O]+140.18932859911
AllCCS[M+Na]+149.30532859911
AllCCS[M+NH4]+148.19232859911
AllCCS[M-H]-155.59232859911
AllCCS[M+Na-2H]-156.032859911
AllCCS[M+HCOO]-156.55132859911
DeepCCS[M+H]+157.21330932474
DeepCCS[M-H]-154.85230932474
DeepCCS[M-2H]-187.83330932474
DeepCCS[M+Na]+163.30330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 10V, Positive-QTOFsplash10-0udi-1190000000-4105242af747bec1a1222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 20V, Positive-QTOFsplash10-0udi-4890000000-891fcc286b070c79f4432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 40V, Positive-QTOFsplash10-014i-9600000000-4112a54fa6f076c7e6f42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 10V, Negative-QTOFsplash10-0udi-0090000000-29ba9a5ffa78ba20eea82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 20V, Negative-QTOFsplash10-0udi-0090000000-49f0136896e9e5398e562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 40V, Negative-QTOFsplash10-0k9l-3910000000-9e865405215e4e73978d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 10V, Positive-QTOFsplash10-0f6x-9430000000-a75079b55ef72ab9bcc82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 20V, Positive-QTOFsplash10-0006-9200000000-55ac82e93b2d681c74482021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 40V, Positive-QTOFsplash10-00kf-9200000000-3e04955f503cb439b9e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 10V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 20V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cuparene 40V, Negative-QTOFsplash10-0002-1910000000-c1b02524003d9a86a2472021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005923
KNApSAcK IDC00012504
Chemspider ID78392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86895
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available