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Showing metabocard for Valerenal (HMDB0035786)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:48:32 UTC
Update Date2022-03-07 02:54:37 UTC
HMDB IDHMDB0035786
Secondary Accession Numbers
  • HMDB35786
Metabolite Identification
Common NameValerenal
DescriptionValerenal belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Valerenal.
Structure
Data?1563862772
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035786 (Valerenal)


  Mrv0541 05061308432D          

 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  2  0  0  0  0
M  END
Download

3D MOL for HMDB0035786 (Valerenal)

HMDB0035786
     RDKit          3D
Valerenal
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.9376    2.5137    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.6995   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    0.3945   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -0.6900    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.2139    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.3119    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.9372   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.1752    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    0.0378    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -1.7553    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.2262    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.5978    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -1.4783   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.1309   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.0632   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.2403   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    2.1860   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    2.4935    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    3.5636   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.1259   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    0.2410    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.3588   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.8645   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -2.0274   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.6286    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -2.5791   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2046    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.5571    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.1076    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.3329    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -1.6136   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.4967    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.0670   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -0.9801   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.0500   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.0457   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    3.0198   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.6388   -0.2138 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  2  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
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END
Download

3D SDF for HMDB0035786 (Valerenal)


  Mrv0541 05061308432D          

 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  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035786

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+

> <INCHI_KEY>
RJZWGDPBGWGJNU-CSKARUKUSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.125683359286427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-enal

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.4377662196666665

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.44602561182563

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.1236

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035786 (Valerenal)

HMDB0035786
     RDKit          3D
Valerenal
 38 39  0  0  0  0  0  0  0  0999 V2000
    0.9376    2.5137    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.6995   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383    0.3945   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -0.6900    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.2139    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -0.3119    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -0.9372   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547    0.1752    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539    0.0378    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -1.7553    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777   -1.2262    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -0.5978    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -1.4783   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666   -0.1309   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.0632   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.2403   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044    2.1860   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407    2.4935    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    3.5636   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.1259   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    0.2410    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409   -0.3588   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5043   -0.8645   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -2.0274   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8204    0.6286    2.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -2.5791   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -2.2046    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -0.5571    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0385   -2.1076    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.3329    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3429   -1.6136   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014   -2.4967    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571   -1.0670   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471   -0.9801   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381    1.0500   -1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356    1.0457   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    3.0198   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.6388   -0.2138 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  2  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
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END
Download

PDB for HMDB0035786 (Valerenal)

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
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3D PDB for HMDB0035786 (Valerenal)

COMPND    HMDB0035786
HETATM    1  C1  UNL     1       0.938   2.514   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.207   1.700  -0.383  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.238   0.395  -0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.702  -0.690   0.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.738  -0.214   0.984  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.036  -0.312   0.720  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.399  -0.937  -0.567  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.055   0.175   1.656  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.254   0.038   1.316  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.172  -1.755   0.694  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.478  -1.226   1.234  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.335  -0.598   0.159  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.447  -1.478  -0.306  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.467  -0.131  -1.018  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.022   1.063  -1.716  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.440   2.240  -0.979  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.904   2.186  -0.202  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.941   2.494   1.287  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.741   3.564  -0.110  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.116  -1.126  -0.861  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.460   0.241   1.922  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.941  -0.359  -1.388  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.504  -0.865  -0.704  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.110  -2.027  -0.607  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.820   0.629   2.587  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.413  -2.579  -0.016  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.372  -2.205   1.538  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.339  -0.557   2.108  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.039  -2.108   1.610  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.766   0.333   0.586  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.343  -1.614  -1.421  1.00  0.00           H  
HETATM   32  H16 UNL     1      -3.401  -2.497   0.168  1.00  0.00           H  
HETATM   33  H17 UNL     1      -4.457  -1.067  -0.119  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.247  -0.980  -1.697  1.00  0.00           H  
HETATM   35  H19 UNL     1      -3.138   1.050  -1.584  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.736   1.046  -2.789  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.203   3.020  -1.746  1.00  0.00           H  
HETATM   38  H22 UNL     1      -2.144   2.639  -0.214  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    9   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   14   30
CONECT   13   31   32   33
CONECT   14   15   34
CONECT   15   16   35   36
CONECT   16   37   38
END
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SMILES for HMDB0035786 (Valerenal)

CC1CCC(\C=C(/C)C=O)C2=C(C)CCC12
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INCHI for HMDB0035786 (Valerenal)

InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,7(11)-Valeradien-12-alHMDB
Chemical FormulaC15H22O
Average Molecular Weight218.3346
Monoisotopic Molecular Weight218.167065326
IUPAC Name(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal
Traditional Name(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enal
CAS Registry Number4176-16-3
SMILES
CC1CCC(\C=C(/C)C=O)C2=C(C)CCC12
InChI Identifier
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+
InChI KeyRJZWGDPBGWGJNU-CSKARUKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point325.00 to 327.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.65 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.241 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.05 g/LALOGPS
logP4.28ALOGPS
logP3.44ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.12 m³·mol⁻¹ChemAxon
Polarizability26.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.2831661259
DarkChem[M-H]-152.72431661259
DeepCCS[M-2H]-189.83830932474
DeepCCS[M+Na]+165.03730932474
AllCCS[M+H]+151.932859911
AllCCS[M+H-H2O]+148.132859911
AllCCS[M+NH4]+155.532859911
AllCCS[M+Na]+156.532859911
AllCCS[M-H]-159.532859911
AllCCS[M+Na-2H]-159.932859911
AllCCS[M+HCOO]-160.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ValerenalCC1CCC(\C=C(/C)C=O)C2=C(C)CCC122270.4Standard polar33892256
ValerenalCC1CCC(\C=C(/C)C=O)C2=C(C)CCC121692.6Standard non polar33892256
ValerenalCC1CCC(\C=C(/C)C=O)C2=C(C)CCC121710.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Valerenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f7c-2920000000-261bd2a69108a413b5602017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Valerenal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 10V, Positive-QTOFsplash10-014i-1690000000-5f675971f7bb91b8eefa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 20V, Positive-QTOFsplash10-03xs-2920000000-275629274e3c8b2da40e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 40V, Positive-QTOFsplash10-0udi-8900000000-16a203fe4fe95e7d5c5a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 10V, Negative-QTOFsplash10-014i-0090000000-9cfc98efaf42bc42ef0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 20V, Negative-QTOFsplash10-014i-1390000000-2252cf17dff5872c624d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 40V, Negative-QTOFsplash10-0pbi-6920000000-2972836c86c8d516e2b42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 10V, Negative-QTOFsplash10-014i-0190000000-9ad43f2f9185bcc5e5c12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 20V, Negative-QTOFsplash10-00kr-0980000000-32cfcb3fa1696541dd432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 40V, Negative-QTOFsplash10-06dj-1920000000-7d523924f24fe9e0b8862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 10V, Positive-QTOFsplash10-03xr-1940000000-80c150cb39beb6aedd452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 20V, Positive-QTOFsplash10-05mk-2920000000-764fcdf5375d493361d32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Valerenal 40V, Positive-QTOFsplash10-004l-9500000000-8b9e271462630ec676602021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014536
KNApSAcK IDC00021295
Chemspider ID35014020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12444654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1442611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.