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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:25 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029604

Secondary Accession Numbers

HMDB29604

Metabolite Identification

Common Name

Lubiminol

Description

Lubiminol 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 Lubiminol.

Structure

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

HMDB0029604
     RDKit          3D
Lubiminol
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.4996    0.1461    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.1136    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.3662   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.1457   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.0550   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    0.4316   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.0831   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3428    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.9011    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.9750   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.8434   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.2374    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -0.5171    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.2508    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.3813   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.1267   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.4333   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -2.1644   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.0255    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.3523    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.1777    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.4222   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -0.3292   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.9886   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.9209   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.1971   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.4137   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.0643   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.3581    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.3677    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4533    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    2.6330    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.6150   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    3.7078   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.0893    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.3719    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.2172    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1881    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.4456   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.3767   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.1046    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.4724   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -3.1171   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.6506   -2.4141 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8  4  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv0541 05061304502D          

 18 19  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   -1.0164    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
    0.7846    1.0799    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
   -0.6674    1.3099    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
    0.0000    0.8250    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
    2.9195    0.4125    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
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    1.8414    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
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3

> <INCHI_KEY>
NPIIWZCGVADPIE-UHFFFAOYSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.3651

> <EXACT_MASS>
254.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.3668728027669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1824955823333325

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.03053373812093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.746375129321919

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6024815521083893

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
71.4081

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029604
     RDKit          3D
Lubiminol
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.4996    0.1461    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.1136    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.3662   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.1457   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.0550   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    0.4316   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.0831   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3428    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.9011    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.9750   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.8434   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.2374    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -0.5171    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.2508    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.3813   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.1267   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.4333   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -2.1644   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.0255    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.3523    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.1777    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.4222   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -0.3292   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.9886   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.9209   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.1971   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.4137   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.0643   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.3581    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.3677    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4533    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    2.6330    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.6150   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    3.7078   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.0893    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.3719    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.2172    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1881    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.4456   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.3767   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.1046    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.4724   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -3.1171   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.6506   -2.4141 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8  4  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  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  -1.897   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       1.465   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.680  -0.564   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   3.437   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
HETATM   18  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6   12   13                                                       
CONECT    7   11   15                                                       
CONECT    8   12   16                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3   14   15                                                  
CONECT   11    4    7    9                                                  
CONECT   12    6    8   15                                                  
CONECT   13    6   14   17                                                  
CONECT   14   10   13   18                                                  
CONECT   15    5    7   10   12                                             
CONECT   16    8                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0029604
HETATM    1  C1  UNL     1       3.500   0.146   1.804  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.378   0.114   0.495  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.598   0.366  -0.375  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.116  -0.146  -0.181  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.603   1.055  -1.003  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.245   0.432  -1.385  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.318  -0.083  -0.104  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.964  -0.343   0.735  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.122   0.901   0.651  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.824   1.975  -0.087  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.024   2.843  -0.813  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.127   0.237   1.599  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.094  -0.517   0.761  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.919  -1.251   1.631  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.482  -1.381  -0.268  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.955  -1.127  -1.561  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.978  -1.433  -0.246  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.598  -2.164  -1.517  1.00  0.00           C  
HETATM   19  H1  UNL     1       2.673  -0.025   2.456  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.463   0.352   2.260  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.483   0.178   0.242  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.554   1.422  -0.688  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.629  -0.329  -1.225  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.175  -0.989  -0.914  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.502   1.921  -0.353  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.219   1.197  -1.903  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.566  -0.414  -2.070  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.370   1.064  -1.999  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.978  -1.358   1.149  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.986   0.368   1.589  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.439   1.453   1.392  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.316   2.633   0.693  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.695   1.615  -0.688  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.869   3.708  -0.384  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.682   1.089   2.079  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.587  -0.372   2.336  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.793   0.217   0.277  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.635  -1.188   2.564  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.812  -2.446  -0.066  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.532  -0.377  -2.002  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.684  -2.105   0.594  1.00  0.00           H  
HETATM   42  H24 UNL     1       0.440  -2.472  -1.584  1.00  0.00           H  
HETATM   43  H25 UNL     1      -1.212  -3.117  -1.474  1.00  0.00           H  
HETATM   44  H26 UNL     1      -1.002  -1.651  -2.414  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5    8   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8    9   17
CONECT    8   29   30
CONECT    9   10   12   31
CONECT   10   11   32   33
CONECT   11   34
CONECT   12   13   35   36
CONECT   13   14   15   37
CONECT   14   38
CONECT   15   16   17   39
CONECT   16   40
CONECT   17   18   41
CONECT   18   42   43   44
END

HMDB0029604
     RDKit          3D
Lubiminol
 44 45  0  0  0  0  0  0  0  0999 V2000
    3.4996    0.1461    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.1136    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.3662   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -0.1457   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6027    1.0550   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    0.4316   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.0831   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -0.3428    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218    0.9011    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    1.9750   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    2.8434   -0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    0.2374    1.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -0.5171    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.2508    1.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.3813   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.1267   -1.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -1.4333   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -2.1644   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.0255    2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.3523    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832    0.1777    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.4222   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -0.3292   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.9886   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020    1.9209   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.1971   -1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -0.4137   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    1.0643   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -1.3581    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.3677    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    1.4533    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163    2.6330    0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6948    1.6150   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    3.7078   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    1.0893    2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.3719    2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933    0.2172    0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1881    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -2.4456   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322   -0.3767   -2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -2.1046    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.4724   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -3.1171   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -1.6506   -2.4141 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
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
  8  4  1  0
 17  7  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
11-Spirovetivene-2,14-diol	HMDB

Chemical Formula

C₁₅H₂₆O₃

Average Molecular Weight

254.3651

Monoisotopic Molecular Weight

254.188194698

IUPAC Name

10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol

Traditional Name

10-(hydroxymethyl)-6-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane-7,8-diol

CAS Registry Number

55784-92-4

SMILES

CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C

InChI Identifier

InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3

InChI Key

NPIIWZCGVADPIE-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
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sesquiterpenoid (CPD-4746 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 130 °C	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	3.82 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.18	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.41 m³·mol⁻¹	ChemAxon
Polarizability	29.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.095	31661259
DarkChem	[M-H]-	158.96	31661259
DeepCCS	[M-2H]-	196.421	30932474
DeepCCS	[M+Na]+	171.962	30932474
AllCCS	[M+H]+	162.6	32859911
AllCCS	[M+H-H2O]+	159.1	32859911
AllCCS	[M+NH4]+	165.9	32859911
AllCCS	[M+Na]+	166.8	32859911
AllCCS	[M-H]-	165.7	32859911
AllCCS	[M+Na-2H]-	166.2	32859911
AllCCS	[M+HCOO]-	166.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lubiminol	CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C	3380.5	Standard polar	33892256
Lubiminol	CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C	2047.9	Standard non polar	33892256
Lubiminol	CC1C(O)C(O)CC(CO)C11CCC(C1)C(C)=C	2159.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lubiminol,1TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO)CC(O)C(O[Si](C)(C)C)C2C	2195.3	Semi standard non polar	33892256
Lubiminol,1TMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)CC(O[Si](C)(C)C)C(O)C2C	2183.2	Semi standard non polar	33892256
Lubiminol,1TMS,isomer #3	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)CC(O)C(O)C2C	2204.4	Semi standard non polar	33892256
Lubiminol,2TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C2C	2165.7	Semi standard non polar	33892256
Lubiminol,2TMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C	2205.6	Semi standard non polar	33892256
Lubiminol,2TMS,isomer #3	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)CC(O[Si](C)(C)C)C(O)C2C	2166.1	Semi standard non polar	33892256
Lubiminol,3TMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C)CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C	2207.1	Semi standard non polar	33892256
Lubiminol,1TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(CO)CC(O)C(O[Si](C)(C)C(C)(C)C)C2C	2425.0	Semi standard non polar	33892256
Lubiminol,1TBDMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)CC(O[Si](C)(C)C(C)(C)C)C(O)C2C	2412.6	Semi standard non polar	33892256
Lubiminol,1TBDMS,isomer #3	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)CC(O)C(O)C2C	2457.1	Semi standard non polar	33892256
Lubiminol,2TBDMS,isomer #1	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C2C	2653.8	Semi standard non polar	33892256
Lubiminol,2TBDMS,isomer #2	C=C(C)C1CCC2(C1)C(CO)CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C	2663.4	Semi standard non polar	33892256
Lubiminol,2TBDMS,isomer #3	C=C(C)C1CCC2(C1)C(CO[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)C(O)C2C	2648.8	Semi standard non polar	33892256
Lubiminol,3TBDMS,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)C(O[Si](C)(C)C(C)(C)C)C2C	2904.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lubiminol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2890000000-33474c0e4036e5338396	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lubiminol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-8126900000-193a4e60ec80ff882af3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lubiminol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lubiminol 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 - Lubiminol 10V, Positive-QTOF	splash10-052r-0090000000-f839cbaac7fd5b846302	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 20V, Positive-QTOF	splash10-05n0-1390000000-48e7e47bf99ee243ad69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 40V, Positive-QTOF	splash10-014i-5920000000-90e1cc16174631cff99d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 10V, Negative-QTOF	splash10-0udi-0090000000-88f638b39472011a1d21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 20V, Negative-QTOF	splash10-0uki-0090000000-4f623b6e8cbb0044d0cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 40V, Negative-QTOF	splash10-0ab9-2590000000-3c960a62f90088b7bcb4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 10V, Positive-QTOF	splash10-0a4j-0690000000-7c53bdd5022eba262f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 20V, Positive-QTOF	splash10-0aor-2940000000-b7fac77c1d3feb3eefd9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 40V, Positive-QTOF	splash10-000x-9400000000-6ddd8c47404597b8e228	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 10V, Negative-QTOF	splash10-0udi-0090000000-22bc497a1033a8ac8535	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 20V, Negative-QTOF	splash10-0udi-0090000000-83ebbcb504159d9c0672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lubiminol 40V, Negative-QTOF	splash10-0uxr-0190000000-3a8dbd57fc6065e049db	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB000770

KNApSAcK ID

C00043675

Chemspider ID

24784937

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74427786

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 Lubiminol (HMDB0029604)

MOL for HMDB0029604 (Lubiminol)

3D MOL for HMDB0029604 (Lubiminol)

3D SDF for HMDB0029604 (Lubiminol)

3D-SDF for HMDB0029604 (Lubiminol)

PDB for HMDB0029604 (Lubiminol)

3D PDB for HMDB0029604 (Lubiminol)

SMILES for HMDB0029604 (Lubiminol)

INCHI for HMDB0029604 (Lubiminol)

Structure for HMDB0029604 (Lubiminol)

3D Structure for HMDB0029604 (Lubiminol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra