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Showing metabocard for Decan-2-ol (HMDB0303078)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 23:08:40 UTC
Update Date2021-09-23 23:08:41 UTC
HMDB IDHMDB0303078
Secondary Accession NumbersNone
Metabolite Identification
Common NameDecan-2-ol
DescriptionDecan-2-ol, also known as 2-decanol, is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. Decan-2-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Decan-2-ol can be found in corn, which makes decan-2-ol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303078 (Decan-2-ol)


  Mrv0541 02241220562D          

 11 10  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303078 (Decan-2-ol)

HMDB0303078
     RDKit          3D
Decan-2-ol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1220   -1.6358    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.0185    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.3723   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.1140   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.4283   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    1.1978   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.3811    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.1319    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.7506    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.0771    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.3217   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -2.7363    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.4110    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -1.1811   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.6847   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -0.9983    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.3452   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.9338    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.0970   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    1.3644    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    0.4655   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.5995   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    2.2194   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.7446   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.9866    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.9773    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.4100    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.4906    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -1.6117    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.9549    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.6158    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.0953   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.8962   -1.1942 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  1  0
  9 10  1  0
  9 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
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0303078 (Decan-2-ol)


  Mrv0541 02241220562D          

 11 10  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
ACUZDYFTRHEKOS-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.42956724031024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-2-ol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.444740295666667

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845683

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762976

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
49.558699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303078 (Decan-2-ol)

HMDB0303078
     RDKit          3D
Decan-2-ol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.1220   -1.6358    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   -1.0185    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    0.3723   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361    1.1140   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    0.4283   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221    1.1978   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221    1.3811    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609    0.1319    1.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491   -0.7506    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -0.0771    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.3217   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -2.7363    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.4110    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -1.1811   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664   -1.6847   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -0.9983    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271    0.3452   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    0.9338    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    2.0970   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    1.3644    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    0.4655   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.5995   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    2.2194   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    0.7446   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.9866    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.9773    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    0.4100    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -0.4906    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -1.6117    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.9549    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.6158    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816   -0.0953   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -1.8962   -1.1942 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  1  0
  9 10  1  0
  9 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
  8 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0303078 (Decan-2-ol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.263  -4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596  -6.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0303078 (Decan-2-ol)

COMPND    HMDB0303078
HETATM    1  C1  UNL     1       4.122  -1.636   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.721  -1.018   0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.832   0.372  -0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.536   1.114  -0.196  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.475   0.428  -1.026  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.822   1.198  -1.026  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.422   1.381   0.320  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.761   0.132   1.045  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.749  -0.751   0.352  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.079  -0.077   0.112  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.256  -1.322  -0.820  1.00  0.00           O  
HETATM   12  H1  UNL     1       4.059  -2.736   0.190  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.628  -1.411   1.308  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.680  -1.181  -0.523  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.066  -1.685  -0.176  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.387  -0.998   1.438  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.327   0.345  -1.168  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.525   0.934   0.491  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.732   2.097  -0.701  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.204   1.364   0.823  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.853   0.465  -2.090  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.389  -0.599  -0.659  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.575   2.219  -1.423  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.493   0.745  -1.770  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.342   1.987   0.205  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.735   1.977   0.947  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.199   0.410   2.028  1.00  0.00           H  
HETATM   28  H17 UNL     1      -0.870  -0.491   1.281  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.957  -1.612   1.041  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.107   0.955   0.520  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.927  -0.616   0.584  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.282  -0.095  -0.982  1.00  0.00           H  
HETATM   33  H22 UNL     1      -2.958  -1.896  -1.194  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   27   28
CONECT    9   10   11   29
CONECT   10   30   31   32
CONECT   11   33
END
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SMILES for HMDB0303078 (Decan-2-ol)

CCCCCCCCC(C)O
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INCHI for HMDB0303078 (Decan-2-ol)

InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3
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Synonyms
ValueSource
2-DecanolChEMBL
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Namedecan-2-ol
Traditional Namedecan-2-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCC(C)O
InChI Identifier
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3
InChI KeyACUZDYFTRHEKOS-UHFFFAOYSA-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
logP4.13ALOGPS
logP3.44ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.56 m³·mol⁻¹ChemAxon
Polarizability21.43 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
AllCCS[M+H]+142.84132859911
AllCCS[M+H-H2O]+138.88132859911
AllCCS[M+Na]+147.59332859911
AllCCS[M+NH4]+146.5332859911
AllCCS[M-H]-143.2232859911
AllCCS[M+Na-2H]-145.23632859911
AllCCS[M+HCOO]-147.53132859911
DeepCCS[M+H]+146.90530932474
DeepCCS[M-H]-143.79430932474
DeepCCS[M-2H]-180.87930932474
DeepCCS[M+Na]+156.08830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 10V, Positive-QTOFsplash10-0006-0900000000-05b7e29428768cfba1042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 20V, Positive-QTOFsplash10-0006-4900000000-5dfd6bf7bf13a1d0deca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 40V, Positive-QTOFsplash10-052f-9100000000-f42608e36162b6f907312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-e09323f5817d7f40e5a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 20V, Negative-QTOFsplash10-0a4r-0900000000-438fb271e75f72fa7c3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 40V, Negative-QTOFsplash10-0btl-9600000000-8a08a1fe4bdb7e6e86f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 10V, Positive-QTOFsplash10-0ab9-9100000000-7e6edf8c82551215174f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 20V, Positive-QTOFsplash10-0abc-9000000000-25ca47509ffbc218a4412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-943cb5f12c2597d9f3d52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 10V, Negative-QTOFsplash10-0a4i-0900000000-bd409bb26135f37b4c812021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 20V, Negative-QTOFsplash10-0a4i-0900000000-f9e5f8a6070824527cef2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decan-2-ol 40V, Negative-QTOFsplash10-0a4l-9100000000-3f4b8f2e97e8e0121e972021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB007666
KNApSAcK IDC00029453
Chemspider ID13616
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14254
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 ReferencesNot Available