Hmdb loader

Showing metabocard for beta-Bergamotene (HMDB0302529)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:28:22 UTC
Update Date2021-09-23 18:28:23 UTC
HMDB IDHMDB0302529
Secondary Accession NumbersNone
Metabolite Identification
Common Namebeta-Bergamotene
Description(1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on (1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302529 (beta-Bergamotene)


  Mrv0541 02241212582D          

 15 16  0  0  0  0            999 V2000
   -0.9014    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9014   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -1.0312    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  1  0  0  0
  1  9  1  1  0  0  0
  6 10  2  0  0  0  0
  7 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
M  END
Download

3D MOL for HMDB0302529 (beta-Bergamotene)

HMDB0302529
     RDKit          3D
beta-Bergamotene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.5402    1.5969   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.5570   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.6539   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -1.7535   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -1.4196    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7824   -0.7439    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    0.5474    0.7359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9337   -0.0812    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.0975    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    0.2799   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.7185   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.4753   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.2340   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -0.1989    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.0166   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    1.5953   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    2.4774   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.0661   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.3537   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.0783   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.6742   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.2446    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -1.1115    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.7998    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    1.4278    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.8850    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    0.7936    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.4750    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    0.3883   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.2647    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.6150    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.7381   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.4849   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.5591    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -1.1979    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.0651    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.1062   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    0.9230   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.8528   -1.5255 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7  2  1  0
  8  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  7 25  1  1
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0302529 (beta-Bergamotene)


  Mrv0541 02241212582D          

 15 16  0  0  0  0            999 V2000
   -0.9014    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1870   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9014   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709   -1.0312    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  1  0  0  0
  1  9  1  1  0  0  0
  6 10  2  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
HMDB0302529

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)[C@H]2C[C@@H]1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m1/s1

> <INCHI_KEY>
DGZBGCMPRYFWFF-GRKKQISMSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.609700062043572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302529 (beta-Bergamotene)

HMDB0302529
     RDKit          3D
beta-Bergamotene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.5402    1.5969   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    0.5570   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.6539   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -1.7535   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -1.4196    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7824   -0.7439    1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    0.5474    0.7359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9337   -0.0812    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.0975    2.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    0.2799   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.7185   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069   -0.4753   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.2340   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -0.1989    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.0166   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    1.5953   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    2.4774   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.0661   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.3537   -2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.0783   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.6742   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -2.2446    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7370   -1.1115    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -0.7998    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    1.4278    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362   -0.8850    2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    0.7936    2.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    0.4750    2.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    0.3883   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5220    1.2647    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.6150    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.7381   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -0.4849   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.5591    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606   -1.1979    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359   -0.0651    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885    0.1062   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    0.9230   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.8528   -1.5255 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
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  7  2  1  0
  8  5  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  7 25  1  1
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0302529 (beta-Bergamotene)

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      -1.683   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.349  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.349  -1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.683  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.016  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.016  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.985   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.349   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.683  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.350   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.318  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.652   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.986  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.319   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    7    8                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    2   11                                                       
CONECT    8    2                                                            
CONECT    9    3    1                                                       
CONECT   10    6                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0302529 (beta-Bergamotene)

COMPND    HMDB0302529
HETATM    1  C1  UNL     1      -3.540   1.597  -1.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.895   0.557  -0.597  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.753  -0.654  -1.432  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.002  -1.754  -0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.603  -1.420   0.675  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.782  -0.744   1.414  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.281   0.547   0.736  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.934  -0.081   0.781  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.348   0.097   2.184  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.096   0.280  -0.222  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.228  -0.718  -0.114  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.307  -0.475  -1.069  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.533  -0.234  -0.633  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.868  -0.199   0.826  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.646   0.017  -1.589  1.00  0.00           C  
HETATM   16  H1  UNL     1      -3.988   1.595  -2.006  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.641   2.477  -0.416  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.729  -1.066  -1.758  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.237  -0.354  -2.385  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.156  -2.078  -1.322  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.661  -2.674  -0.635  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.161  -2.245   1.222  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.737  -1.112   1.024  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.614  -0.800   2.491  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.451   1.428   1.373  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.036  -0.885   2.513  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.490   0.794   2.115  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.099   0.475   2.909  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.257   0.388  -1.255  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.522   1.265   0.071  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.633  -0.615   0.932  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.809  -1.738  -0.139  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.141  -0.485  -2.137  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.250   0.559   1.341  1.00  0.00           H  
HETATM   35  H20 UNL     1       3.561  -1.198   1.247  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.936  -0.065   0.984  1.00  0.00           H  
HETATM   37  H22 UNL     1       4.288   0.106  -2.632  1.00  0.00           H  
HETATM   38  H23 UNL     1       5.179   0.923  -1.228  1.00  0.00           H  
HETATM   39  H24 UNL     1       5.348  -0.853  -1.526  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    7
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    8   22
CONECT    6    7   23   24
CONECT    7    8   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   13   33
CONECT   13   14   15
CONECT   14   34   35   36
CONECT   15   37   38   39
END
Download

SMILES for HMDB0302529 (beta-Bergamotene)

CC(C)=CCCC1(C)[C@H]2C[C@@H]1C(=C)CC2
Download

INCHI for HMDB0302529 (beta-Bergamotene)

InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
b-BergamoteneGenerator
Β-bergamoteneGenerator
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name(1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane
Traditional Name(1R,5R)-6-methyl-2-methylidene-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]heptane
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC1(C)[C@H]2C[C@@H]1C(=C)CC2
InChI Identifier
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15?/m1/s1
InChI KeyDGZBGCMPRYFWFF-GRKKQISMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Pinane monoterpenoid
  • Bicyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP5.68ALOGPS
logP4.52ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.45 m³·mol⁻¹ChemAxon
Polarizability26.61 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+149.74832859911
AllCCS[M+H-H2O]+145.9132859911
AllCCS[M+Na]+154.34832859911
AllCCS[M+NH4]+153.31932859911
AllCCS[M-H]-158.07832859911
AllCCS[M+Na-2H]-158.63732859911
AllCCS[M+HCOO]-159.35832859911
DeepCCS[M+H]+158.01330932474
DeepCCS[M-H]-155.61830932474
DeepCCS[M-2H]-188.67730932474
DeepCCS[M+Na]+164.05930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 10V, Positive-QTOFsplash10-0a4i-1390000000-aebe7b57a0f4aa4e647d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 20V, Positive-QTOFsplash10-0aor-4940000000-d0de0eb8e957fdcef9ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 40V, Positive-QTOFsplash10-014i-5900000000-8d817787e378808c32db2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 10V, Negative-QTOFsplash10-0udi-0090000000-85cb68265bffa62c580a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 20V, Negative-QTOFsplash10-0udi-0090000000-5f28bcceadaf1a17dac52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 40V, Negative-QTOFsplash10-000i-3910000000-8c2568a393e98a0307012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 10V, Positive-QTOFsplash10-060r-2920000000-8b042a84ca4df47b14c62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 20V, Positive-QTOFsplash10-00di-3900000000-46725f4b175ca3bdfbbc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 40V, Positive-QTOFsplash10-069r-9000000000-b2a695a52a29c98c42602021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Bergamotene 40V, Negative-QTOFsplash10-0uxr-0790000000-3bb89308f4165ac206942021-10-21Wishart 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 IDFDB005022
KNApSAcK IDNot Available
Chemspider ID59696344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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