MiMeDB: Showing metabocard for Cadalene (MMDBc0047672)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:37:07 UTC

Update Date

2022-09-01 01:47:38 UTC

MiMeDB ID

MMDBc0047672

Metabolite Identification

Common Name

Cadalene

Description

Cadalene (4-isopropyl-1,6-dimethylnaphthalene) is a polycyclic aromatic hydrocarbon with a chemical formula C15H18 and a cadinane skeleton. It is derived from generic sesquiterpenes, and ubiquitous in essential oils of many higher plants. Cadalene, together with retene, simonellite and ip-iHMN, is a biomarker of higher plants, which makes it useful for paleobotanic analysis of rock sediments. The ratio of retene to cadalene in sediments can reveal the ratio of the genus Pinaceae in the biosphere. (Wikipedia )

Structure

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

HMDB0059698
     RDKit          3D
Cadalene
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5699    3.5581    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.1742    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.7127    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.4313    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.4526   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.6964   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0969   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -2.4978   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -2.0582   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -0.8105   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.4431   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.2855   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.0367    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.0017   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.2753    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    3.5978    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.8972    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    4.2218    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4134    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.0916    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -3.1334   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.3533   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -2.1168    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -3.4845   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.6950   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.6432    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.1633   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    0.1349   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.4732   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.1298    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.0279    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.6351    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.6476    0.4199 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  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
M  END


  Mrv0541 02241220592D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047672

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C1=C2C=C(C)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3

> <INCHI_KEY>
VMOJIHDTVZTGDO-UHFFFAOYSA-N

> <FORMULA>
C15H18

> <MOLECULAR_WEIGHT>
198.3034

> <EXACT_MASS>
198.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.859004939866452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dimethyl-4-(propan-2-yl)naphthalene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.234574501999999

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
66.7814

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cadalene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0059698
     RDKit          3D
Cadalene
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5699    3.5581    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.1742    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.7127    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.4313    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.4526   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.6964   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0969   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -2.4978   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -2.0582   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -0.8105   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.4431   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.2855   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.0367    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.0017   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.2753    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    3.5978    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.8972    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    4.2218    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4134    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.0916    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -3.1334   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.3533   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -2.1168    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -3.4845   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.6950   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.6432    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.1633   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    0.1349   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.4732   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.1298    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.0279    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.6351    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.6476    0.4199 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  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    8                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0059698
HETATM    1  C1  UNL     1      -0.570   3.558   1.177  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.903   2.174   0.762  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.189   1.713   0.666  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.468   0.431   0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.458  -0.453  -0.137  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.799  -1.696  -0.657  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.211  -2.097  -0.700  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.776  -2.498  -1.096  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.540  -2.058  -1.007  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.883  -0.811  -0.482  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.257  -0.443  -0.139  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.281  -0.286  -1.205  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.543   0.037   1.246  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.153   0.002  -0.044  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.091   1.275   0.392  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.510   3.598   1.455  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.278   3.897   1.926  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.602   4.222   0.258  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.982   2.413   0.951  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.499   0.092   0.170  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.364  -3.133  -1.057  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.842  -1.353  -1.253  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.617  -2.117   0.349  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.064  -3.484  -1.491  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.352  -2.695  -1.350  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.587  -1.643   0.139  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.821  -1.163  -1.564  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.748   0.135  -2.131  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.080   0.473  -0.893  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.677  -0.130   1.916  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.982   1.028   1.394  1.00  0.00           H  
HETATM   32  H17 UNL     1       3.340  -0.635   1.757  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.084   1.648   0.420  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    8
CONECT    7   21   22   23
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   14
CONECT   11   12   13   26
CONECT   12   27   28   29
CONECT   13   30   31   32
CONECT   14   15   15
CONECT   15   33
END

HMDB0059698
     RDKit          3D
Cadalene
 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5699    3.5581    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    2.1742    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.7127    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679    0.4313    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581   -0.4526   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990   -1.6964   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105   -2.0969   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -2.4978   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -2.0582   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -0.8105   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.4431   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.2855   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.0367    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.0017   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    1.2753    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    3.5978    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    3.8972    1.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    4.2218    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823    2.4134    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.0916    0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -3.1334   -1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8422   -1.3533   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -2.1168    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -3.4845   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -2.6950   -1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.6432    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208   -1.1633   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482    0.1349   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804    0.4732   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.1298    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    1.0279    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -0.6351    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.6476    0.4199 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  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  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
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
 15 33  1  0
M  END

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈

Average Molecular Weight

198.3034

Monoisotopic Molecular Weight

198.140850576

IUPAC Name

1,6-dimethyl-4-(propan-2-yl)naphthalene

Traditional Name

cadalene

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2C=C(C)C=CC2=C(C)C=C1

InChI Identifier

InChI=1S/C15H18/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-10H,1-4H3

InChI Key

VMOJIHDTVZTGDO-UHFFFAOYSA-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
Naphthalene
Benzenoid
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Cadinane sesquiterpenoids (LMPR0103330007 )
a sesquiterpenoid (CPD-8806 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00017 g/L	ALOGPS
logP	5.7	ALOGPS
logP	5.23	ChemAxon
logS	-6.1	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	66.78 m³·mol⁻¹	ChemAxon
Polarizability	24.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1900000000-e03a05ac04da9143239a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-f2bd9379af6776ffe038	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-73c91ba9d394b3ebe92b	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ai-2900000000-96f07179112485b07595	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-6d71e27487a53d2cadb9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-06a8768f6d6deeea25b6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053s-0900000000-a50f7e0957ce60590146	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-0900000000-11f56c8a69db4dfbc00a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-0900000000-4cd13731e43e303e2027	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6900000000-ad1d5c3528217c39c408	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-77af6775e009aeaad051	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-a8eed175446092f6c93d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-4deafb7312bd6c9686ea	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details
Plant	Plant	Rosmarinus officinalis	FooDB	31437929	details
Plant	Seed	Pimpinella anisum	FooDB	31437929	details
Plant	Plant	Annona squamosa	FooDB	31437929	details
Plant	Leaves	Syzygium aromaticum	FooDB	31437929	details
Plant	Leaves	Ficus carica	FooDB	31437929	details

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	HMDB	24421258	details
Human	Detected but not Quantified				HMDB		details

External Links

HMDB ID

HMDB0059698

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005459

KNApSAcK ID

Not Available

Chemspider ID

9808

KEGG Compound ID

Not Available

BioCyc ID

CPD-8806

BiGG ID

Not Available

Wikipedia Link

Cadalene

METLIN ID

Not Available

PubChem Compound

10225

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Cadalene (MMDBc0047672)

MOL for #<Metabolite:0x000055b769f38420>

3D MOL for #<Metabolite:0x000055b769f38420>

3D SDF for #<Metabolite:0x000055b769f38420>

3D-SDF for #<Metabolite:0x000055b769f38420>

PDB for #<Metabolite:0x000055b769f38420>

3D PDB for #<Metabolite:0x000055b769f38420>

SMILES for #<Metabolite:0x000055b769f38420>

INCHI for #<Metabolite:0x000055b769f38420>

Structure for #<Metabolite:0x000055b769f38420>

3D Structure for #<Metabolite:0x000055b769f38420>