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Showing metabocard for 2-DECENOL (HMDB0032532)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:19 UTC
Update Date2023-02-21 17:22:17 UTC
HMDB IDHMDB0032532
Secondary Accession Numbers
  • HMDB32532
Metabolite Identification
Common Name2-DECENOL
Description2-DECENOL belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 2-decenol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on 2-DECENOL.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032532 (2-DECENOL)


  Mrv0541 05061306332D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032532 (2-DECENOL)

HMDB0032532
     RDKit          3D
2-DECENOL
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.0493    0.2180    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.1471    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.1226   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.1904   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1328   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.1503   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.6731   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.3406   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.1592    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4635    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -0.1389   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -0.3121   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    0.0580    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    1.3055    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -1.2028    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.4854    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.5372   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.1933   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.2158    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.5125    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.5116   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.1820   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.0881   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -1.2293   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.3003    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.7360   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.5132   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.3323    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.5554    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587    0.0746    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -0.7903   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END
Download

3D SDF for HMDB0032532 (2-DECENOL)


  Mrv0541 05061306332D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032532

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC\C=C\CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+

> <INCHI_KEY>
QOPYYRPCXHTOQZ-CMDGGOBGSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.2652

> <EXACT_MASS>
156.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73296113772486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-dec-2-en-1-ol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.266719739333333

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720287

> <JCHEM_PKA_STRONGEST_BASIC>
-2.325763236655546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
50.703500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-dec-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032532 (2-DECENOL)

HMDB0032532
     RDKit          3D
2-DECENOL
 31 30  0  0  0  0  0  0  0  0999 V2000
   -5.0493    0.2180    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.1471    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.1226   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.1904   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.1328   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252   -0.1503   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.6731   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.3406   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -0.1592    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4635    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086   -0.1389   -0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3564   -0.3121   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7291    0.0580    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    1.3055    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -1.2028    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.4854    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.5372   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.1933   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.2158    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.5125    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -0.5116   -2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.1820   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.0881   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -1.2293   -1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.3003    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.7360   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482    0.5132   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186   -0.3323    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.5554    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587    0.0746    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -0.7903   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0032532 (2-DECENOL)

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       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.956   4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032532 (2-DECENOL)

COMPND    HMDB0032532
HETATM    1  C1  UNL     1      -5.049   0.218   0.642  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.606  -0.147   0.966  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.796   0.123  -0.270  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.336  -0.190  -0.110  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.660   0.133  -1.435  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.825  -0.150  -1.378  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.509   0.673  -0.308  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.954   0.341  -0.315  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.592  -0.159   0.723  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.048  -0.464   0.625  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.509  -0.139  -0.647  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.356  -0.312  -0.293  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.729   0.058   1.477  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.023   1.305   0.352  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.574  -1.203   1.266  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.307   0.485   1.826  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.194  -0.537  -1.072  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.891   1.193  -0.528  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.140  -1.216   0.214  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.923   0.512   0.655  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.081  -0.512  -2.234  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.888   1.182  -1.707  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.232   0.088  -2.382  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.941  -1.229  -1.215  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.108   0.300   0.671  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.286   1.736  -0.382  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.548   0.513  -1.230  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.019  -0.332   1.624  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.195  -1.555   0.759  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.659   0.075   1.352  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.132  -0.790  -1.291  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   27
CONECT    9   10   28
CONECT   10   11   29   30
CONECT   11   31
END
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SMILES for HMDB0032532 (2-DECENOL)

CCCCCCC\C=C\CO
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INCHI for HMDB0032532 (2-DECENOL)

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Decen-1-olHMDB
Dec-2-enolHMDB
Chemical FormulaC10H20O
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
IUPAC Name(2E)-dec-2-en-1-ol
Traditional Name(2E)-dec-2-en-1-ol
CAS Registry Number22104-80-9
SMILES
CCCCCCC\C=C\CO
InChI Identifier
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8+
InChI KeyQOPYYRPCXHTOQZ-CMDGGOBGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP4.17ALOGPS
logP3.27ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.7 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.46631661259
DarkChem[M-H]-136.98131661259
DeepCCS[M+H]+142.71230932474
DeepCCS[M-H]-139.57630932474
DeepCCS[M-2H]-176.74730932474
DeepCCS[M+Na]+151.89130932474
AllCCS[M+H]+139.832859911
AllCCS[M+H-H2O]+135.832859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-143.932859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-DECENOLCCCCCCC\C=C\CO1862.0Standard polar33892256
2-DECENOLCCCCCCC\C=C\CO1240.5Standard non polar33892256
2-DECENOLCCCCCCC\C=C\CO1257.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-DECENOL,1TMS,isomer #1CCCCCCC/C=C/CO[Si](C)(C)C1384.0Semi standard non polar33892256
2-DECENOL,1TBDMS,isomer #1CCCCCCC/C=C/CO[Si](C)(C)C(C)(C)C1603.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-DECENOL GC-MS (Non-derivatized) - 70eV, Positivesplash10-059f-9100000000-2b75be8f1d771c89c41f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-DECENOL GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9500000000-a2b598a96a57a5640c042017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-DECENOL 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 - 2-DECENOL 10V, Positive-QTOFsplash10-052r-0900000000-269549b2b86aff8fdb972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 20V, Positive-QTOFsplash10-000i-6900000000-4c681316aa488abf8f832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 40V, Positive-QTOFsplash10-052f-9000000000-c4384f0930d4b19d8ef12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 10V, Negative-QTOFsplash10-0a4i-0900000000-ac9a5e5459e5d7699c7d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 20V, Negative-QTOFsplash10-0a4i-1900000000-d1d7370d9e702e60a9f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 40V, Negative-QTOFsplash10-002f-9500000000-cb52b4eb6e70032528352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 10V, Positive-QTOFsplash10-0aou-9000000000-4ca38aa44d774c26ee5d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 20V, Positive-QTOFsplash10-0a4l-9000000000-748f86ba18be8d25ccd72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 40V, Positive-QTOFsplash10-052f-9000000000-b028213bea790747117a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 10V, Negative-QTOFsplash10-0a4i-0900000000-f6034c6a8245c68a37ac2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 20V, Negative-QTOFsplash10-0a4i-0900000000-215d7eb19110ab12c9542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-DECENOL 40V, Negative-QTOFsplash10-066r-9000000000-7b9a1c39facaa9810fee2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB010402
KNApSAcK IDC00056183
Chemspider ID4517049
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364942
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.