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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:58:17 UTC

Update Date

2022-03-07 02:54:20 UTC

HMDB ID

HMDB0035032

Secondary Accession Numbers

HMDB35032

Metabolite Identification

Common Name

Epilubimin

Description

Epilubimin 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 Epilubimin.

Structure

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

HMDB0035032
     RDKit          3D
Epilubimin
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.1372   -0.7677    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.0385    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.3950    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.6664   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.1011   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.1213   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.1279   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.5864    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    1.1372    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.9788   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.8911    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.0807    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.2111    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -1.3991    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.1433   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.4024   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.2551   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.3022    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.8233    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.5098    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    1.9216    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.9076    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.7193   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.4762   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    1.1137   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6998   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    1.0499   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.5491    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.1419    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.7484    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    2.6363   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.6961   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.3515   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.8489    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.3646    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    0.3203   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0710    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.5905    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.1707    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.6650   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.6310   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
M  END


  Mrv0541 05061308352D          

 17 18  0  0  0  0            999 V2000
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035032

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3

> <INCHI_KEY>
CEVNHRPKRNTGKO-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.59426133675105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.315279510666667

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.28403372531544

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.956269607495791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699829526325887

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
69.03779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035032
     RDKit          3D
Epilubimin
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.1372   -0.7677    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.0385    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.3950    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.6664   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.1011   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.1213   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.1279   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.5864    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    1.1372    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.9788   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.8911    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.0807    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.2111    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -1.3991    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.1433   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.4024   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.2551   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.3022    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.8233    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.5098    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    1.9216    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.9076    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.7193   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.4762   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    1.1137   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6998   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    1.0499   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.5491    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.1419    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.7484    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    2.6363   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.6961   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.3515   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.8489    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.3646    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    0.3203   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0710    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.5905    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.1707    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.6650   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.6310   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  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      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.370  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.830  -1.897   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.990   0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6   11   14                                                       
CONECT    7   13   14                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10    1    2   12                                                  
CONECT   11    3    6   15                                                  
CONECT   12    4    8   10                                                  
CONECT   13    7    9   15                                                  
CONECT   14    6    7   17                                                  
CONECT   15    5    8   11   13                                             
CONECT   16    9                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0035032
HETATM    1  C1  UNL     1       4.137  -0.768   1.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.101  -0.038   0.736  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.064   1.395   1.128  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.018  -0.666  -0.056  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.859   0.101  -1.338  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.384   0.121  -1.642  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.329  -0.128  -0.334  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.677  -0.586   0.660  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.967   1.137   0.185  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.567   1.979  -0.899  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.956   0.891   1.268  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.041  -0.081   0.807  1.00  0.00           C  
HETATM   13  O1  UNL     1      -4.046  -0.211   1.725  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.287  -1.399   0.585  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.409  -1.143  -0.630  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.892  -2.402  -1.162  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.357  -3.255  -0.477  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.923  -0.302   1.688  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.241  -1.823   0.866  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.911   1.510   2.232  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.020   1.922   0.910  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.260   1.908   0.568  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.231  -1.719  -0.221  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.430  -0.476  -2.122  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.291   1.114  -1.311  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.202  -0.700  -2.381  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.053   1.050  -2.144  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.430  -1.549   1.146  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.821   0.142   1.491  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.133   1.748   0.635  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.338   2.636  -0.404  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.804   2.696  -1.298  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.012   1.351  -1.690  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.383   1.849   1.592  1.00  0.00           H  
HETATM   35  H18 UNL     1      -1.427   0.365   2.099  1.00  0.00           H  
HETATM   36  H19 UNL     1      -3.422   0.320  -0.162  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.929   0.071   1.392  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.698  -1.591   1.486  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.010  -2.171   0.317  1.00  0.00           H  
HETATM   40  H23 UNL     1      -2.075  -0.665  -1.386  1.00  0.00           H  
HETATM   41  H24 UNL     1      -0.968  -2.631  -2.217  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5    8   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8    9   15
CONECT    8   28   29
CONECT    9   10   11   30
CONECT   10   31   32   33
CONECT   11   12   34   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38   39
CONECT   15   16   40
CONECT   16   17   17   41
END

HMDB0035032
     RDKit          3D
Epilubimin
 41 42  0  0  0  0  0  0  0  0999 V2000
    4.1372   -0.7677    1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007   -0.0385    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.3950    1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.6664   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.1011   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.1213   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.1279   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.5864    0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    1.1372    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.9788   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    0.8911    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406   -0.0807    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0464   -0.2111    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -1.3991    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.1433   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8922   -2.4024   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.2551   -0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.3022    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -1.8233    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.5098    2.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    1.9216    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.9076    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311   -1.7193   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.4762   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    1.1137   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.6998   -2.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    1.0499   -2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.5491    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    0.1419    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335    1.7484    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    2.6363   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    2.6961   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.3515   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.8489    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    0.3646    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216    0.3203   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    0.0710    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -1.5905    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101   -2.1707    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -0.6650   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.6310   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
  8  4  1  0
 15  7  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Epilubimin	HMDB
Epilubimin	MeSH

Chemical Formula

C₁₅H₂₄O₂

Average Molecular Weight

236.3499

Monoisotopic Molecular Weight

236.177630012

IUPAC Name

8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

Traditional Name

8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-6-carbaldehyde

CAS Registry Number

64024-09-5

SMILES

CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C

InChI Identifier

InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3

InChI Key

CEVNHRPKRNTGKO-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
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-4743 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Potato (FooDB: FOOD00175)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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
Water Solubility	0.12 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.32	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-2.7	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	69.04 m³·mol⁻¹	ChemAxon
Polarizability	27.59 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]+	154.598	31661259
DarkChem	[M-H]-	152.987	31661259
DeepCCS	[M-2H]-	190.589	30932474
DeepCCS	[M+Na]+	165.928	30932474
AllCCS	[M+H]+	158.3	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.6	32859911
AllCCS	[M-H]-	162.7	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epilubimin	CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C	2636.2	Standard polar	33892256
Epilubimin	CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C	1817.3	Standard non polar	33892256
Epilubimin	CC1CC(O)CC(C=O)C11CCC(C1)C(C)=C	1889.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epilubimin,1TMS,isomer #1	C=C(C)C1CCC2(C1)C(C)CC(O[Si](C)(C)C)CC2C=O	1966.9	Semi standard non polar	33892256
Epilubimin,1TMS,isomer #2	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O)CC2C	1999.7	Semi standard non polar	33892256
Epilubimin,2TMS,isomer #1	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O[Si](C)(C)C)CC2C	2043.8	Semi standard non polar	33892256
Epilubimin,2TMS,isomer #1	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C)CC(O[Si](C)(C)C)CC2C	1976.0	Standard non polar	33892256
Epilubimin,1TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(C)CC(O[Si](C)(C)C(C)(C)C)CC2C=O	2214.3	Semi standard non polar	33892256
Epilubimin,1TBDMS,isomer #2	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O)CC2C	2256.2	Semi standard non polar	33892256
Epilubimin,2TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC2C	2498.6	Semi standard non polar	33892256
Epilubimin,2TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(=CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC2C	2399.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epilubimin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-3950000000-3bb489c5a2038668d782	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilubimin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-8290000000-70474fcfe72515974b44	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epilubimin 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 - Epilubimin 10V, Negative-QTOF	splash10-000i-0090000000-1b88cf11696533dae70c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Negative-QTOF	splash10-000i-0090000000-1948e888a43de2783391	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Negative-QTOF	splash10-0006-8940000000-8bc18d0c90bcf9f972fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Negative-QTOF	splash10-000i-0090000000-1b88cf11696533dae70c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Negative-QTOF	splash10-000i-0090000000-1948e888a43de2783391	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Negative-QTOF	splash10-0006-8940000000-8bc18d0c90bcf9f972fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Negative-QTOF	splash10-000i-0090000000-1b88cf11696533dae70c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Negative-QTOF	splash10-000i-0090000000-1948e888a43de2783391	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Negative-QTOF	splash10-0006-8940000000-8bc18d0c90bcf9f972fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Negative-QTOF	splash10-000i-0090000000-8693a43ad03653dfa249	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Negative-QTOF	splash10-000i-0290000000-32446cdccbbbc697bac4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Negative-QTOF	splash10-0f80-0390000000-0bd2559b300e9530b50d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Positive-QTOF	splash10-014r-0290000000-039fda336c83a83e9d90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Positive-QTOF	splash10-0170-1950000000-56f767f3c51509e4c953	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Positive-QTOF	splash10-0le9-9800000000-5f2fba7ed3f6ac92e19c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Positive-QTOF	splash10-014r-0290000000-039fda336c83a83e9d90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Positive-QTOF	splash10-0170-1950000000-56f767f3c51509e4c953	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Positive-QTOF	splash10-0le9-9800000000-5f2fba7ed3f6ac92e19c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Positive-QTOF	splash10-014r-0290000000-039fda336c83a83e9d90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Positive-QTOF	splash10-0170-1950000000-56f767f3c51509e4c953	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Positive-QTOF	splash10-0le9-9800000000-5f2fba7ed3f6ac92e19c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 10V, Positive-QTOF	splash10-00p0-0960000000-a40e724662dc66fe0b6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 20V, Positive-QTOF	splash10-002u-1930000000-9b959d86fcd11b75b8d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epilubimin 40V, Positive-QTOF	splash10-015l-7910000000-6a49b3cc658806fddc0d	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

FDB014318

KNApSAcK ID

C00003163

Chemspider ID

2744556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3504626

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

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 Epilubimin (HMDB0035032)

MOL for HMDB0035032 (Epilubimin)

3D MOL for HMDB0035032 (Epilubimin)

3D SDF for HMDB0035032 (Epilubimin)

3D-SDF for HMDB0035032 (Epilubimin)

PDB for HMDB0035032 (Epilubimin)

3D PDB for HMDB0035032 (Epilubimin)

SMILES for HMDB0035032 (Epilubimin)

INCHI for HMDB0035032 (Epilubimin)

Structure for HMDB0035032 (Epilubimin)

3D Structure for HMDB0035032 (Epilubimin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra