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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:12:54 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039688

Secondary Accession Numbers

HMDB39688

Metabolite Identification

Common Name

Tuberonone

Description

Tuberonone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Tuberonone.

Structure

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

HMDB0039688
     RDKit          3D
Tuberonone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.1727    2.8475    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    1.7994   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.7861   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    0.4990    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4664   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.5675    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -2.0059    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.4539    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.8469   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.3014   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.7447   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.2147    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.1853    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    0.5631   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.3545   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1545   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3259   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    2.9250    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.6426    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.1499   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.3859    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.4294   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.3778   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.1050    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.3310    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -1.6864    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -3.1229    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.1423    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -2.2905   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -3.7979   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1245   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    0.1322   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.3630   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    2.2892    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.1815    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.6064    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.7246    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    1.4925   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.6456    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.5524   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.9473   -0.1435 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11  2  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END


  Mrv0541 02241208192D          

 17 18  0  0  0  0            999 V2000
   -0.5293   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039688

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3

> <INCHI_KEY>
JNIVOKDEGVTPPC-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.517484398244836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.5018320570000014

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.429275367592318

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.431252459712475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2979697911637404

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-hydroxy-7-isopropyl-4-methylidene-octahydroinden-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039688
     RDKit          3D
Tuberonone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.1727    2.8475    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    1.7994   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.7861   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    0.4990    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4664   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.5675    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -2.0059    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.4539    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.8469   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.3014   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.7447   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.2147    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.1853    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    0.5631   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.3545   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1545   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3259   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    2.9250    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.6426    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.1499   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.3859    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.4294   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.3778   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.1050    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.3310    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -1.6864    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -3.1229    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.1423    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -2.2905   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -3.7979   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1245   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    0.1322   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.3630   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    2.2892    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.1815    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.6064    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.7246    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    1.4925   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.6456    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.5524   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.9473   -0.1435 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11  2  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  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      -0.988  -0.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.684  -2.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.836  -2.737   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.140  -4.259   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.509   1.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.749   2.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.227   1.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.227   0.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.596  -0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.053  -1.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.422  -2.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.422  -1.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.509  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.270   0.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.227   4.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.836   2.889   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.357   3.042   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    1    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    1   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    7   15   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0039688
HETATM    1  C1  UNL     1      -2.173   2.848   0.607  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.738   1.799  -0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.737   0.786  -0.505  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.631   0.499   0.540  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.005  -0.466  -0.832  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.711  -0.568   0.036  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.532  -2.006   0.255  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.635  -2.454   1.084  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.680  -2.847  -1.003  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.214   0.301  -0.630  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.310   1.745  -0.396  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.436   2.215   0.855  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.559   1.185   1.076  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.598   0.563  -0.262  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.653  -0.354  -0.616  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.054  -0.155  -0.185  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.393  -1.326  -1.292  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.213   2.925   0.848  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.519   3.643   0.952  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.347   1.150  -1.348  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.542   0.386   0.198  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.687  -0.429  -1.893  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.621  -1.378  -0.661  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.044  -0.105   1.013  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.439  -2.331   0.864  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.243  -1.686   1.537  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.276  -3.123   0.458  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.272  -3.142   1.905  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.319  -2.290  -1.904  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.131  -3.798  -0.845  1.00  0.00           H  
HETATM   31  H14 UNL     1      -1.731  -3.124  -1.219  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.145   0.132  -1.750  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.002   2.363  -1.250  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.217   2.289   1.730  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.935   3.182   0.639  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.257   0.606   1.929  1.00  0.00           H  
HETATM   37  H20 UNL     1       2.497   1.725   1.349  1.00  0.00           H  
HETATM   38  H21 UNL     1       1.868   1.493  -0.927  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.272  -0.646   0.789  1.00  0.00           H  
HETATM   40  H23 UNL     1       4.791  -0.552  -0.909  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.230   0.947  -0.144  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   11
CONECT    3    4    5   20
CONECT    4   21
CONECT    5    6   22   23
CONECT    6    7   10   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   29   30   31
CONECT   10   11   14   32
CONECT   11   12   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38
CONECT   15   16   17   17
CONECT   16   39   40   41
END

HMDB0039688
     RDKit          3D
Tuberonone
 41 42  0  0  0  0  0  0  0  0999 V2000
   -2.1727    2.8475    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7379    1.7994   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.7861   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    0.4990    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.4664   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -0.5675    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -2.0059    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.4539    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796   -2.8469   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.3014   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.7447   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.2147    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593    1.1853    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979    0.5631   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.3545   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.1545   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928   -1.3259   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128    2.9250    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    3.6426    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.1499   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5418    0.3859    0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.4294   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -1.3778   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.1050    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -2.3310    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -1.6864    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -3.1229    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -3.1423    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -2.2905   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -3.7979   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -3.1245   -1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    0.1322   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.3630   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2167    2.2892    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.1815    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571    0.6064    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.7246    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677    1.4925   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722   -0.6456    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -0.5524   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    0.9473   -0.1435 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 11  2  1  0
 14 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Weight

236.3499

Monoisotopic Molecular Weight

236.177630012

IUPAC Name

1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one

Traditional Name

1-(5-hydroxy-7-isopropyl-4-methylidene-octahydroinden-1-yl)ethanone

CAS Registry Number

147545-38-8

SMILES

CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O

InChI Identifier

InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3

InChI Key

JNIVOKDEGVTPPC-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

Oplopane sesquiterpenoid
Sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039688)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039688)

Source

Endogenous

Endogenous (HMDB: HMDB0039688)

Plant

Plant (HMDB: HMDB0039688)

Animal

Animal (HMDB: HMDB0039688)

Exogenous

Food

Food (HMDB: HMDB0039688)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039688)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039688)

Cellular process

Cell signaling (HMDB: HMDB0039688)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039688)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039688)

Nutrient

Nutrient (HMDB: HMDB0039688)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039688)

Emulsifier (HMDB: HMDB0039688)

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	397.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.07	ALOGPS
logP	2.5	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	18.43	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.83 m³·mol⁻¹	ChemAxon
Polarizability	27.52 Å³	ChemAxon
Number of Rings	2	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]+	156.018	31661259
DarkChem	[M-H]-	153.295	31661259
DeepCCS	[M-2H]-	193.897	30932474
DeepCCS	[M+Na]+	169.717	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	162.0	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	163.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tuberonone	CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O	2610.6	Standard polar	33892256
Tuberonone	CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O	1786.7	Standard non polar	33892256
Tuberonone	CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O	1785.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tuberonone,1TMS,isomer #1	C=C1C(O[Si](C)(C)C)CC(C(C)C)C2C1CCC2C(C)=O	1878.9	Semi standard non polar	33892256
Tuberonone,1TMS,isomer #2	C=C1C(O)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C)CCC12	1954.5	Semi standard non polar	33892256
Tuberonone,1TMS,isomer #3	C=C(O[Si](C)(C)C)C1CCC2C(=C)C(O)CC(C(C)C)C12	1910.7	Semi standard non polar	33892256
Tuberonone,2TMS,isomer #1	C=C1C(O[Si](C)(C)C)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C)CCC12	1985.2	Semi standard non polar	33892256
Tuberonone,2TMS,isomer #1	C=C1C(O[Si](C)(C)C)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C)CCC12	2022.3	Standard non polar	33892256
Tuberonone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C(=C)C(O[Si](C)(C)C)CC(C(C)C)C12	1907.2	Semi standard non polar	33892256
Tuberonone,2TMS,isomer #2	C=C(O[Si](C)(C)C)C1CCC2C(=C)C(O[Si](C)(C)C)CC(C(C)C)C12	1981.7	Standard non polar	33892256
Tuberonone,1TBDMS,isomer #1	C=C1C(O[Si](C)(C)C(C)(C)C)CC(C(C)C)C2C1CCC2C(C)=O	2094.7	Semi standard non polar	33892256
Tuberonone,1TBDMS,isomer #2	C=C1C(O)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C(C)(C)C)CCC12	2193.1	Semi standard non polar	33892256
Tuberonone,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C(=C)C(O)CC(C(C)C)C12	2170.3	Semi standard non polar	33892256
Tuberonone,2TBDMS,isomer #1	C=C1C(O[Si](C)(C)C(C)(C)C)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C(C)(C)C)CCC12	2405.5	Semi standard non polar	33892256
Tuberonone,2TBDMS,isomer #1	C=C1C(O[Si](C)(C)C(C)(C)C)CC(C(C)C)C2C(=C(C)O[Si](C)(C)C(C)(C)C)CCC12	2443.7	Standard non polar	33892256
Tuberonone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C(=C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)C)C12	2341.1	Semi standard non polar	33892256
Tuberonone,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C1CCC2C(=C)C(O[Si](C)(C)C(C)(C)C)CC(C(C)C)C12	2443.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberonone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4920000000-ced5d9e1e996e8388bfb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberonone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7190000000-6836fe4b54fe0fe1f463	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberonone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tuberonone 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 - Tuberonone 10V, Positive-QTOF	splash10-014r-0290000000-3e4aab8dbfaa90d7874a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 20V, Positive-QTOF	splash10-0170-2970000000-582d223da4f17ef630f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 40V, Positive-QTOF	splash10-0pvl-9510000000-5b103f214e45b673b34b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 10V, Negative-QTOF	splash10-000i-0090000000-e24edb02898318c2e934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 20V, Negative-QTOF	splash10-000i-0290000000-3f0569841bb4f3a003f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 40V, Negative-QTOF	splash10-014i-3970000000-a8d7017a2bbeec58dc74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 10V, Positive-QTOF	splash10-000i-0490000000-a04416ecb56f6658e691	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 20V, Positive-QTOF	splash10-0pvr-4970000000-17776a71524e06677695	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 40V, Positive-QTOF	splash10-05mo-9400000000-915466f882f5419f79b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 10V, Negative-QTOF	splash10-000i-0090000000-c0031dc201eac6b6350a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 20V, Negative-QTOF	splash10-000i-2190000000-d3bf07e343385954d3ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tuberonone 40V, Negative-QTOF	splash10-002f-3930000000-9337e6e3e3ac12f292dc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB019317

KNApSAcK ID

C00057899

Chemspider ID

35014858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752706

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879371

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 Tuberonone (HMDB0039688)

MOL for HMDB0039688 (Tuberonone)

3D MOL for HMDB0039688 (Tuberonone)

3D SDF for HMDB0039688 (Tuberonone)

3D-SDF for HMDB0039688 (Tuberonone)

PDB for HMDB0039688 (Tuberonone)

3D PDB for HMDB0039688 (Tuberonone)

SMILES for HMDB0039688 (Tuberonone)

INCHI for HMDB0039688 (Tuberonone)

Structure for HMDB0039688 (Tuberonone)

3D Structure for HMDB0039688 (Tuberonone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra