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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:07:53 UTC

Update Date

2021-09-23 22:07:54 UTC

HMDB ID

HMDB0302959

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Viridiflorene

Description

Viridiflorene is a member of the class of compounds known as 5,10-cycloaromadendrane sesquiterpenoids. 5,10-cycloaromadendrane sesquiterpenoids are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Viridiflorene can be found in a number of food items such as sweet basil, sweet marjoram, common oregano, and rosemary, which makes viridiflorene a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302959
     RDKit          3D
Viridiflorene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.4807    2.6541    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.8622    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.5589    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.0997    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.4517   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.8268    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.8673   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.5408    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.3775   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.7910    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.9760   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    2.6446    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.4640   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.4266   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -1.3728    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    3.7097    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3595    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.4682   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.2196    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4765   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.1753   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.2546   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.1759    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -3.4148    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.3933   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.5518   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.4215    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.2355   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.9645    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    2.6853   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.7005   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.6356   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.8367    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.0796   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.2546   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.4574   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -2.4067    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.3486    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.0164    1.0427 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 12  2  1  0
  8  3  1  0
 13  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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


  Mrv0541 02241221262D          

 15 17  0  0  0  0            999 V2000
    2.5584    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244    2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606    1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    1.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302959

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=C(C)CCC3C(C12)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3

> <INCHI_KEY>
WGTRJVCFDUCKCM-UHFFFAOYSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.083466786317445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,4,7-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.044472338

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
65.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4,7-tetramethyl-1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302959
     RDKit          3D
Viridiflorene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.4807    2.6541    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.8622    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.5589    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.0997    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.4517   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.8268    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.8673   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.5408    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.3775   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.7910    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.9760   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    2.6446    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.4640   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.4266   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -1.3728    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    3.7097    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3595    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.4682   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.2196    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4765   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.1753   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.2546   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.1759    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -3.4148    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.3933   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.5518   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.4215    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.2355   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.9645    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    2.6853   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.7005   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.6356   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.8367    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.0796   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.2546   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.4574   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -2.4067    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.3486    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.0164    1.0427 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 12  2  1  0
  8  3  1  0
 13  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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

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       4.776   5.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.272   3.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.762   3.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.853   2.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.419   1.495   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.442   2.685   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.911   2.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.831   3.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.016   5.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.326   5.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.420   2.139   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.099   1.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.140   0.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.031   0.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.873   6.520   0.000  0.00  0.00           C+0
CONECT    1    2   10   15                                                  
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    1                                                       
CONECT   11    8    7   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0302959
HETATM    1  C1  UNL     1      -2.481   2.654   0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.211   1.862   0.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.371   0.559   0.456  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.719  -0.100   0.454  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.411  -1.452  -0.156  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.151  -1.827   0.577  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.364  -2.867  -0.196  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.383  -0.541   0.727  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.687  -0.377  -0.294  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.560   0.791   0.274  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.169   1.976  -0.523  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.029   2.645   0.220  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.108  -0.464  -0.168  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.926  -0.427  -1.453  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.736  -1.373   0.873  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.256   3.710   0.145  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.273   2.360   0.716  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.749   2.468  -1.051  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.064  -0.220   1.499  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.438   0.477  -0.164  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.220  -2.175  -0.031  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.181  -1.255  -1.242  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.416  -2.176   1.586  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.336  -3.415   0.462  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.232  -2.393  -1.002  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.091  -3.552  -0.710  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.017  -0.422   1.770  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.263  -0.235  -1.317  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.532   0.965   1.369  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.991   2.685  -0.653  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.744   1.700  -1.531  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.169   3.636  -0.267  1.00  0.00           H  
HETATM   33  H18 UNL     1       0.402   2.837   1.261  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.953  -0.080  -1.161  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.466   0.255  -2.208  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.036  -1.457  -1.848  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.814  -2.407   0.466  1.00  0.00           H  
HETATM   38  H23 UNL     1       2.174  -1.349   1.831  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.774  -1.016   1.043  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   12
CONECT    3    4    8
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8    9   27
CONECT    9   10   13   28
CONECT   10   11   13   29
CONECT   11   12   30   31
CONECT   12   32   33
CONECT   13   14   15
CONECT   14   34   35   36
CONECT   15   37   38   39
END

HMDB0302959
     RDKit          3D
Viridiflorene
 39 41  0  0  0  0  0  0  0  0999 V2000
   -2.4807    2.6541    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.8622    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.5589    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.0997    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.4517   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -1.8268    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636   -2.8673   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.5408    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.3775   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597    0.7910    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.9760   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    2.6446    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.4640   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257   -0.4266   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -1.3728    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    3.7097    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    2.3595    0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    2.4682   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.2196    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    0.4765   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -2.1753   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -1.2546   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.1759    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -3.4148    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -2.3933   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -3.5518   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.4215    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.2355   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    0.9645    1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    2.6853   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7443    1.7005   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    3.6356   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021    2.8367    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -0.0796   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.2546   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -1.4574   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -2.4067    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.3486    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.0164    1.0427 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
 10 13  1  0
 13 14  1  0
 13 15  1  0
 12  2  1  0
  8  3  1  0
 13  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

IUPAC Name

1,1,4,7-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene

Traditional Name

1,1,4,7-tetramethyl-1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[e]azulene

CAS Registry Number

Not Available

SMILES

CC1CCC2=C(C)CCC3C(C12)C3(C)C

InChI Identifier

InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3

InChI Key

WGTRJVCFDUCKCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

5,10-cycloaromadendrane sesquiterpenoids

Alternative Parents

Substituents

5,10-cycloaromadendrane 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

a sesquiterpenoid (CPD-13857 )

Ontology

Not Available

Allspice (FooDB: FOOD00287)

Herb

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	3.39	ALOGPS
logP	4.04	ChemAxon
logS	-4.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.5 m³·mol⁻¹	ChemAxon
Polarizability	26.08 Å³	ChemAxon
Number of Rings	3	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]+	147.373	32859911
AllCCS	[M+H-H2O]+	143.458	32859911
AllCCS	[M+Na]+	152.063	32859911
AllCCS	[M+NH4]+	151.014	32859911
AllCCS	[M-H]-	158.465	32859911
AllCCS	[M+Na-2H]-	158.791	32859911
AllCCS	[M+HCOO]-	159.252	32859911
DeepCCS	[M-2H]-	190.902	30932474
DeepCCS	[M+Na]+	165.967	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 - Viridiflorene 10V, Positive-QTOF	splash10-0a4i-0290000000-e9053c73adecdacc8996	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 20V, Positive-QTOF	splash10-0a4i-3790000000-d927e78cdc53adfbfa71	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 40V, Positive-QTOF	splash10-1170-7900000000-bf6375c01d41564a45a6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 10V, Negative-QTOF	splash10-0udi-0090000000-a31c58030d2944e60e05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 20V, Negative-QTOF	splash10-0udi-0190000000-4ce300cb3c76d50392d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 40V, Negative-QTOF	splash10-009i-2900000000-5bc3a5615d062e4118e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 10V, Positive-QTOF	splash10-0a4i-0090000000-0e1bdf6a57ee89b1147b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 20V, Positive-QTOF	splash10-0a4i-7890000000-ff49b7db5ac64fb3fad5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 40V, Positive-QTOF	splash10-0536-9210000000-dee19dd94dc7f9f063e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 10V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 20V, Negative-QTOF	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viridiflorene 40V, Negative-QTOF	splash10-0udi-0390000000-454d28c974653cfdcb69	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

FDB007059

KNApSAcK ID

Not Available

Chemspider ID

80805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89532

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 Viridiflorene (HMDB0302959)

MOL for HMDB0302959 (Viridiflorene)

3D MOL for HMDB0302959 (Viridiflorene)

3D SDF for HMDB0302959 (Viridiflorene)

3D-SDF for HMDB0302959 (Viridiflorene)

PDB for HMDB0302959 (Viridiflorene)

3D PDB for HMDB0302959 (Viridiflorene)

SMILES for HMDB0302959 (Viridiflorene)

INCHI for HMDB0302959 (Viridiflorene)

Structure for HMDB0302959 (Viridiflorene)

3D Structure for HMDB0302959 (Viridiflorene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra