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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:33 UTC

Update Date

2022-03-07 02:52:51 UTC

HMDB ID

HMDB0031194

Secondary Accession Numbers

HMDB31194

Metabolite Identification

Common Name

Tricycloekasantal

Description

Tricycloekasantal 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 a small amount of articles have been published on Tricycloekasantal.

Structure

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

HMDB0031194
     RDKit          3D
Tricycloekasantal
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.0795   -0.6252   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.4687   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -1.0478    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.5654   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.8508   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    1.6712   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.3303    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.7077   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.7230    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.7516    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7175    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.8471    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.1706   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.5842   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.2075   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.5524   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.1347    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1580   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.1408    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8504   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    1.2181    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -2.3694    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.0521    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.9487   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.5421   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5186    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -1.0826    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.8600    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    2.8827   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.6833    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.1298   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END


  Mrv0541 05061305482D          

 13 15  0  0  0  0            999 V2000
   -1.9500   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488    0.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031194

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC(CC13)C2(C)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3

> <INCHI_KEY>
GBXFUOBZYUTFOP-UHFFFAOYSA-N

> <FORMULA>
C12H18O

> <MOLECULAR_WEIGHT>
178.2707

> <EXACT_MASS>
178.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.99416443946183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propanal

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
1.8517232240000001

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10995799207327

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944765813019958

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propanal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031194
     RDKit          3D
Tricycloekasantal
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.0795   -0.6252   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.4687   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -1.0478    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.5654   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.8508   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    1.6712   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.3303    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.7077   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.7230    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.7516    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7175    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.8471    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.1706   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.5842   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.2075   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.5524   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.1347    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1580   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.1408    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8504   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    1.2181    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -2.3694    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.0521    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.9487   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.5421   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5186    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -1.0826    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.8600    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    2.8827   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.6833    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.1298   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.640  -0.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306  -0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.752  -0.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.552  -1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.218  -1.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.115  -1.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.972   0.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.269  -0.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.115   1.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.024   1.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.421   1.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.101   0.469   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.638   0.368   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    6                                                       
CONECT    4    1    5    6                                                  
CONECT    5    4    6    7    8                                             
CONECT    6    3    4    5                                                  
CONECT    7    2    5    9   10                                             
CONECT    8    5                                                            
CONECT    9    7   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

COMPND    HMDB0031194
HETATM    1  C1  UNL     1      -0.079  -0.625  -1.745  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.003  -0.469  -0.238  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.265  -1.048   0.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.566  -0.565  -0.266  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.902   0.851  -0.002  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.056   1.671  -0.872  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.096  -1.330   0.428  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.312  -0.708  -0.167  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.033   0.723   0.124  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.310   0.752   1.388  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.157  -0.718   1.800  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.471   0.847   0.183  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.024   2.171  -0.334  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.931  -0.584  -2.207  1.00  0.00           H  
HETATM   15  H2  UNL     1      -0.666   0.207  -2.217  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.550  -1.552  -2.066  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.357  -1.135   1.341  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.202  -2.158  -0.059  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.370  -1.141   0.298  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.774  -0.850  -1.326  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.027   1.218   1.032  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.949  -2.369   0.346  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.208  -1.052   0.403  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.497  -0.949  -1.215  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.600   1.542  -0.303  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.357   1.519   2.147  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.080  -1.083   2.294  1.00  0.00           H  
HETATM   28  H15 UNL     1      -0.306  -0.860   2.444  1.00  0.00           H  
HETATM   29  H16 UNL     1      -0.873   2.883  -0.403  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.710   2.683   0.322  1.00  0.00           H  
HETATM   31  H18 UNL     1       0.406   2.130  -1.346  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    7   12
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    7    8   11   22
CONECT    8    9   23   24
CONECT    9   10   12   25
CONECT   10   11   12   26
CONECT   11   27   28
CONECT   12   13
CONECT   13   29   30   31
END

HMDB0031194
     RDKit          3D
Tricycloekasantal
 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.0795   -0.6252   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -0.4687   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -1.0478    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.5654   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.8508   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    1.6712   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -1.3303    0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -0.7077   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0335    0.7230    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.7516    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1570   -0.7175    1.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708    0.8471    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    2.1706   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314   -0.5842   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.2075   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.5524   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.1347    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -2.1580   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -1.1408    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8504   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268    1.2181    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -2.3694    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -1.0521    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.9487   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.5421   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5186    2.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -1.0826    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.8600    2.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726    2.8827   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.6833    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    2.1298   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
 12  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

IUPAC Name

3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propanal

Traditional Name

3-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}propanal

CAS Registry Number

16933-18-9

SMILES

CC12C3CC(CC13)C2(C)CCC=O

InChI Identifier

InChI=1S/C12H18O/c1-11(4-3-5-13)8-6-9-10(7-8)12(9,11)2/h5,8-10H,3-4,6-7H2,1-2H3

InChI Key

GBXFUOBZYUTFOP-UHFFFAOYSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bornane monoterpenoid
Alpha-hydrogen aldehyde
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031194)

Source

Endogenous

Endogenous (HMDB: HMDB0031194)

Animal

Animal (HMDB: HMDB0031194)

Exogenous

Food

Food (HMDB: HMDB0031194)

Exogenous (HMDB: HMDB0031194)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031194)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031194)

Lipid metabolism pathway (HMDB: HMDB0031194)

Cellular process

Cell signaling (HMDB: HMDB0031194)

Biochemical process

Lipid transport (HMDB: HMDB0031194)

Role

Biological role

Energy source (HMDB: HMDB0031194)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031194)

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
Water Solubility	0.0097 g/L	ALOGPS
logP	3.16	ALOGPS
logP	1.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.11	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.83 m³·mol⁻¹	ChemAxon
Polarizability	20.99 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
DarkChem	[M+H]+	140.399	31661259
DarkChem	[M-H]-	136.779	31661259
DeepCCS	[M-2H]-	177.359	30932474
DeepCCS	[M+Na]+	152.228	30932474
AllCCS	[M+H]+	140.3	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	146.9	32859911
AllCCS	[M+Na-2H]-	147.4	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.61 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2145 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.5 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1987.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	512.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	192.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	272.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	553.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	734.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1163.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	381.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1333.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	438.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	510.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	49.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricycloekasantal	CC12C3CC(CC13)C2(C)CCC=O	1888.4	Standard polar	33892256
Tricycloekasantal	CC12C3CC(CC13)C2(C)CCC=O	1277.6	Standard non polar	33892256
Tricycloekasantal	CC12C3CC(CC13)C2(C)CCC=O	1342.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricycloekasantal,1TMS,isomer #1	CC1(CC=CO[Si](C)(C)C)C2CC3C(C2)C31C	1493.9	Semi standard non polar	33892256
Tricycloekasantal,1TMS,isomer #1	CC1(CC=CO[Si](C)(C)C)C2CC3C(C2)C31C	1461.5	Standard non polar	33892256
Tricycloekasantal,1TBDMS,isomer #1	CC1(CC=CO[Si](C)(C)C(C)(C)C)C2CC3C(C2)C31C	1758.9	Semi standard non polar	33892256
Tricycloekasantal,1TBDMS,isomer #1	CC1(CC=CO[Si](C)(C)C(C)(C)C)C2CC3C(C2)C31C	1716.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tricycloekasantal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0100-3900000000-553d802eff34c846a3ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricycloekasantal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 10V, Positive-QTOF	splash10-004i-0900000000-9d4193c280278d894d9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 20V, Positive-QTOF	splash10-01t9-2900000000-16411037c0673d980d31	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 40V, Positive-QTOF	splash10-06el-3900000000-12434b5dd817dea3978c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 10V, Negative-QTOF	splash10-004i-0900000000-60d538afb2d3c1421e03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 20V, Negative-QTOF	splash10-004i-1900000000-be2c62da3d6af9adfa1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 40V, Negative-QTOF	splash10-0006-9300000000-5491585a1e0e4d9ba0a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 10V, Positive-QTOF	splash10-004i-1900000000-6f893ab061e4a74efc16	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 20V, Positive-QTOF	splash10-08ou-4900000000-f22e61cabb3fa13592da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 40V, Positive-QTOF	splash10-0006-9200000000-8ba2712efbe1cb3fde8b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 10V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 20V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricycloekasantal 40V, Negative-QTOF	splash10-004i-0900000000-9c022bde9868aa1f3a61	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB003215

KNApSAcK ID

Not Available

Chemspider ID

35013331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74020965

PDB ID

Not Available

ChEBI ID

169670

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1825331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Tricycloekasantal (HMDB0031194)

MOL for HMDB0031194 (Tricycloekasantal)

3D MOL for HMDB0031194 (Tricycloekasantal)

3D SDF for HMDB0031194 (Tricycloekasantal)

3D-SDF for HMDB0031194 (Tricycloekasantal)

PDB for HMDB0031194 (Tricycloekasantal)

3D PDB for HMDB0031194 (Tricycloekasantal)

SMILES for HMDB0031194 (Tricycloekasantal)

INCHI for HMDB0031194 (Tricycloekasantal)

Structure for HMDB0031194 (Tricycloekasantal)

3D Structure for HMDB0031194 (Tricycloekasantal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra