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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:33:33 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034661

Secondary Accession Numbers

HMDB34661

Metabolite Identification

Common Name

alpha-Valerenol

Description

alpha-Valerenol, also known as α-valerenol, 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 alpha-Valerenol.

Structure

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

HMDB0034661
     RDKit          3D
alpha-Valerenol
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.4179    2.7253   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.7763   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    0.4675   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -0.4319    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.1515   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.0924   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.1027    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.3655   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.5767   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -1.8336   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.2252    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.2803    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -2.0694    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.1245   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.0375    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    2.2487   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.3532    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.6895    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    2.9716   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4654    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.1421   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.1127    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.0455    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.7052    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3555   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.3548   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -0.3542   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.5237   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.7893   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -2.2170    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.2762    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.9012    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -2.5987    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -1.3776   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -2.7872   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.4742   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1361    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.9510   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    3.1143    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.4961   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

  Mrv0541 05061307592D          

 16 17  0  0  0  0            999 V2000
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  1  0  0  0  0
 12  3  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034661

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(\C=C(/C)CO)C2=C(C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+

> <INCHI_KEY>
KIQXKOUFPHTUQS-CSKARUKUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.04847672158605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.1239187163333333

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.65687964239287

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0740808444173586

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
70.10650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034661
     RDKit          3D
alpha-Valerenol
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.4179    2.7253   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.7763   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    0.4675   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -0.4319    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.1515   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.0924   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.1027    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.3655   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.5767   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -1.8336   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.2252    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.2803    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -2.0694    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.1245   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.0375    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    2.2487   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.3532    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.6895    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    2.9716   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4654    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.1421   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.1127    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.0455    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.7052    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3555   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.3548   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -0.3542   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.5237   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.7893   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -2.2170    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.2762    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.9012    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -2.5987    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -1.3776   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -2.7872   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.4742   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1361    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.9510   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    3.1143    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.4961   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  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       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924   9.003   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   13                                                       
CONECT    7    5   14                                                       
CONECT    8   10   13                                                       
CONECT    9   10   16                                                       
CONECT   10    1    8    9                                                  
CONECT   11    2    4   14                                                  
CONECT   12    3    5   15                                                  
CONECT   13    6    8   15                                                  
CONECT   14    7   11   15                                                  
CONECT   15   12   13   14                                                  
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0034661
HETATM    1  C1  UNL     1       0.418   2.725  -0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.753   1.776  -0.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.696   0.468  -0.082  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.493  -0.432   0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.598  -0.151  -0.768  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.829   0.092  -0.357  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.194   0.103   1.058  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.871   0.365  -1.378  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.916  -0.577  -1.311  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.027  -1.834  -0.210  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.100  -2.225   0.781  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.278  -1.280   0.730  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.462  -2.069   0.209  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.042  -0.124  -0.201  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.950   1.038   0.064  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.138   2.249  -0.416  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.223   2.353   0.492  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.077   3.690   0.297  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.786   2.972  -1.160  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.773  -0.465   1.216  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.405  -0.142  -1.830  1.00  0.00           H  
HETATM   22  H6  UNL     1       3.008   1.113   1.503  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.300  -0.046   1.155  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.744  -0.705   1.664  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.468   0.356  -2.408  1.00  0.00           H  
HETATM   26  H10 UNL     1       4.355   1.355  -1.187  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.468  -0.354  -0.516  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.812  -2.524  -0.108  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.430  -1.789  -1.243  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.677  -2.217   1.785  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.386  -3.276   0.542  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.563  -0.901   1.733  1.00  0.00           H  
HETATM   33  H17 UNL     1      -3.960  -2.599   1.074  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.236  -1.378  -0.218  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.159  -2.787  -0.569  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.149  -0.474  -1.269  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.263   1.136   1.103  1.00  0.00           H  
HETATM   38  H22 UNL     1      -3.811   0.951  -0.645  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.293   3.114   0.280  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.365   2.496  -1.454  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   14
CONECT    4    5   10   20
CONECT    5    6    6   21
CONECT    6    7    8
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   15   36
CONECT   15   16   37   38
CONECT   16   39   40
END

HMDB0034661
     RDKit          3D
alpha-Valerenol
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.4179    2.7253   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.7763   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    0.4675   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -0.4319    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -0.1515   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    0.0924   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936    0.1027    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.3655   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -0.5767   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -1.8336   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997   -2.2252    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.2803    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4624   -2.0694    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -0.1245   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    1.0375    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    2.2487   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.3532    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    3.6895    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    2.9716   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.4654    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.1421   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.1127    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -0.0455    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -0.7052    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    0.3555   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.3548   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -0.3542   -0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.5237   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -1.7893   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -2.2170    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -3.2762    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632   -0.9012    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604   -2.5987    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -1.3776   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591   -2.7872   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.4742   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1361    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    0.9510   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    3.1143    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652    2.4961   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-Valerenol	Generator
Α-valerenol	Generator
Valerenol	HMDB

Chemical Formula

C₁₅H₂₄O

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

IUPAC Name

(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol

Traditional Name

(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-en-1-ol

CAS Registry Number

101628-22-2

SMILES

CC1CCC(\C=C(/C)CO)C2=C(C)CCC12

InChI Identifier

InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8+

InChI Key

KIQXKOUFPHTUQS-CSKARUKUSA-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034661)

Source

Endogenous

Endogenous (HMDB: HMDB0034661)

Plant

Plant (HMDB: HMDB0034661)

Animal

Animal (HMDB: HMDB0034661)

Exogenous

Food

Food (HMDB: HMDB0034661)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0034661)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034661)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034661)

Lipid metabolism pathway (HMDB: HMDB0034661)

Cellular process

Cell signaling (HMDB: HMDB0034661)

Biochemical process

Lipid transport (HMDB: HMDB0034661)

Role

Biological role

Energy source (HMDB: HMDB0034661)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034661)

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	0.16 g/L	ALOGPS
logP	3.65	ALOGPS
logP	3.12	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	16.66	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.11 m³·mol⁻¹	ChemAxon
Polarizability	27.05 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]+	153.977	31661259
DarkChem	[M-H]-	149.685	31661259
DeepCCS	[M-2H]-	189.782	30932474
DeepCCS	[M+Na]+	164.864	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	160.6	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Valerenol	CC1CCC(\C=C(/C)CO)C2=C(C)CCC12	2290.4	Standard polar	33892256
alpha-Valerenol	CC1CCC(\C=C(/C)CO)C2=C(C)CCC12	1695.7	Standard non polar	33892256
alpha-Valerenol	CC1CCC(\C=C(/C)CO)C2=C(C)CCC12	1727.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-Valerenol,1TMS,isomer #1	CC1=C2C(/C=C(\C)CO[Si](C)(C)C)CCC(C)C2CC1	1863.4	Semi standard non polar	33892256
alpha-Valerenol,1TBDMS,isomer #1	CC1=C2C(/C=C(\C)CO[Si](C)(C)C(C)(C)C)CCC(C)C2CC1	2111.0	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 - alpha-Valerenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-2910000000-d3d3ec5d463e4a4734ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Valerenol GC-MS (1 TMS) - 70eV, Positive	splash10-01ti-3390000000-f7ac29f5f45899b550b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Valerenol 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 - alpha-Valerenol 10V, Positive-QTOF	splash10-0fk9-1490000000-42b0f85f585a1460fa9c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 20V, Positive-QTOF	splash10-0w90-4940000000-e12d46aa94112f5ead4a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 40V, Positive-QTOF	splash10-007n-6900000000-9bead0f317104d495cb9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 10V, Negative-QTOF	splash10-014i-0090000000-8a5146491c8201d25a2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 20V, Negative-QTOF	splash10-014i-1490000000-b331f322b0b072e0e098	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 40V, Negative-QTOF	splash10-06y9-4910000000-f6c43ecae2bee3950d1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 10V, Positive-QTOF	splash10-03k9-1960000000-973d12a65d6c28106659	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 20V, Positive-QTOF	splash10-0pl1-3930000000-647e4b5195971b58b12d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 40V, Positive-QTOF	splash10-055f-9400000000-0d0fdfd6e5b0abb5744a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 10V, Negative-QTOF	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 20V, Negative-QTOF	splash10-014i-0190000000-675efb1a25b1490912a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Valerenol 40V, Negative-QTOF	splash10-0gi0-0940000000-30dd6d99e1dbda772dcc	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013185

KNApSAcK ID

C00021294

Chemspider ID

35013763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91699505

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 alpha-Valerenol (HMDB0034661)

MOL for HMDB0034661 (alpha-Valerenol)

3D MOL for HMDB0034661 (alpha-Valerenol)

3D SDF for HMDB0034661 (alpha-Valerenol)

3D-SDF for HMDB0034661 (alpha-Valerenol)

PDB for HMDB0034661 (alpha-Valerenol)

3D PDB for HMDB0034661 (alpha-Valerenol)

SMILES for HMDB0034661 (alpha-Valerenol)

INCHI for HMDB0034661 (alpha-Valerenol)

Structure for HMDB0034661 (alpha-Valerenol)

3D Structure for HMDB0034661 (alpha-Valerenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra