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Showing metabocard for 1-Undecanol (HMDB0013113)

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enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:20:03 UTC
Update Date2023-02-21 17:17:54 UTC
HMDB IDHMDB0013113
Secondary Accession Numbers
  • HMDB13113
Metabolite Identification
Common Name1-Undecanol
Description1-Undecanol, also known as N-undecyl alcohol or undecan-1-ol, 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, 1-undecanol is considered to be a fatty alcohol lipid molecule. 1-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1676999874
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013113 (1-Undecanol)


  Mrv1652303262014182D          

 12 11  0  0  0  0            999 V2000
    1.7734   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.2059    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0013113 (1-Undecanol)

HMDB0013113
     RDKit          3D
1-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.9896   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.1519    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.1183    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3435    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.1948    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3160    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9904    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.0663    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4962    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.5812    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.7763   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.4620   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7637   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6064   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    1.4178   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.6283    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.2908    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -2.0052    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.4123   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0165    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5440   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0525    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6682   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0251    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.5500   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8070    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.3928   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.8642   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.4993    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.8872   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3267    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.1654    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8960    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.5540   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.2403   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.5153   -1.9949 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
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0013113 (1-Undecanol)


  Mrv1652303262014182D          

 12 11  0  0  0  0            999 V2000
    1.7734   -1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.2059    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013113

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
KJIOQYGWTQBHNH-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.3077

> <EXACT_MASS>
172.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.738835840634056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-1-ol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
3.9173026009999994

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.341899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
undecanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0013113 (1-Undecanol)

HMDB0013113
     RDKit          3D
1-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    4.8479    0.9896   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831   -0.1519    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -1.1183    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -0.3435    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -1.1948    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3160    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.9904    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.0663    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -0.4962    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    0.5812    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    1.7763   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.4620   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.7637   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214    0.6064   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8393    1.4178   -0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631   -0.6283    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.2908    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -2.0052    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9234   -1.4123   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.0165    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5440   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501   -2.0525    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.6682   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    0.0251    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.5500   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.8070    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.3928   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    0.8642   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.4993    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7383   -0.8872   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -1.3267    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    0.1654    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8960    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    2.5540   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    2.2403   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092    0.5153   -1.9949 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
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END
Download

PDB for HMDB0013113 (1-Undecanol)

HEADER    PROTEIN                                 26-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAR-20         0                                  
HETATM    1  O   UNK     0       3.310  -2.694   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.078  -1.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.692  -2.694   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.692  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.924  -2.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.310  -1.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.310  -0.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.924   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.924   1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.692   2.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.692   1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.692   0.384   0.000  0.00  0.00           C+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   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0013113 (1-Undecanol)

COMPND    HMDB0013113
HETATM    1  C1  UNL     1       4.848   0.990  -0.479  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.983  -0.152   0.522  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.847  -1.118   0.214  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.565  -0.344   0.392  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.341  -1.195   0.114  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.153  -0.316   0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.162  -0.990   0.092  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.246   0.066   0.356  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.617  -0.496   0.155  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.635   0.581   0.434  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.503   1.776  -0.456  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.646   1.462  -1.795  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.135   1.764  -0.093  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.421   0.606  -1.429  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.839   1.418  -0.723  1.00  0.00           H  
HETATM   16  H4  UNL     1       5.963  -0.628   0.497  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.741   0.291   1.524  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.868  -2.005   0.842  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.923  -1.412  -0.866  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.492  -0.016   1.452  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.505   0.544  -0.235  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.350  -2.053   0.848  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.371  -1.668  -0.882  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.169   0.025   1.387  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.231   0.550  -0.341  1.00  0.00           H  
HETATM   26  H14 UNL     1      -1.364  -1.807   0.805  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.275  -1.393  -0.924  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.036   0.864  -0.395  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.095   0.499   1.356  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.738  -0.887  -0.876  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.796  -1.327   0.875  1.00  0.00           H  
HETATM   32  H20 UNL     1      -5.670   0.165   0.414  1.00  0.00           H  
HETATM   33  H21 UNL     1      -4.472   0.896   1.495  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.271   2.554  -0.170  1.00  0.00           H  
HETATM   35  H23 UNL     1      -3.511   2.240  -0.316  1.00  0.00           H  
HETATM   36  H24 UNL     1      -4.709   0.515  -1.995  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   36
END
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SMILES for HMDB0013113 (1-Undecanol)

CCCCCCCCCCCO
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INCHI for HMDB0013113 (1-Undecanol)

InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hendecanoic alcoholChEBI
N-Hendecylenic alcoholChEBI
N-Undecyl alcoholChEBI
Undecan-1-olChEBI
Undecyl alcoholChEBI
1-HendecanolHMDB
1-Undecyl alcoholHMDB
Alcohol c-11HMDB
Alcohol C11HMDB
C11 AlcoholHMDB
Decyl carbinolHMDB
Dlcohol c-11 undecylicHMDB
Fatty alcohol(C11)HMDB
HendecanolHMDB
Hendecyl alcoholHMDB
N-Undecan-1-olHMDB
N-UndecanolHMDB
Neodol 1HMDB
Neoflex 11HMDB
Pri-N-undecyl alcoholHMDB
Tip-nipHMDB
UMQHMDB
UNAHMDB
Undecanol-(1)HMDB
Chemical FormulaC11H24O
Average Molecular Weight172.3077
Monoisotopic Molecular Weight172.18271539
IUPAC Nameundecan-1-ol
Traditional Nameundecanol
CAS Registry Number112-42-5
SMILES
CCCCCCCCCCCO
InChI Identifier
InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
InChI KeyKJIOQYGWTQBHNH-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point19 °CNot Available
Boiling Point146.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility43.04 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.405 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.83ALOGPS
logP3.92ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.34 m³·mol⁻¹ChemAxon
Polarizability23.74 ųChemAxon
Number of Rings0ChemAxon
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]+143.09231661259
DarkChem[M-H]-141.5631661259
DeepCCS[M+H]+147.30930932474
DeepCCS[M-H]-144.22730932474
DeepCCS[M-2H]-181.0430932474
DeepCCS[M+Na]+156.48730932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+141.232859911
AllCCS[M+NH4]+148.632859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-149.232859911
AllCCS[M+HCOO]-151.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.75 minutes32390414
Predicted by Siyang on May 30, 202216.9168 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid30.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2333.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid513.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid290.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid718.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid705.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1554.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid449.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1528.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid565.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate562.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA435.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-UndecanolCCCCCCCCCCCO1860.6Standard polar33892256
1-UndecanolCCCCCCCCCCCO1370.7Standard non polar33892256
1-UndecanolCCCCCCCCCCCO1374.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Undecanol,1TMS,isomer #1CCCCCCCCCCCO[Si](C)(C)C1476.3Semi standard non polar33892256
1-Undecanol,1TBDMS,isomer #1CCCCCCCCCCCO[Si](C)(C)C(C)(C)C1688.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-7e5203a4c36f0f292fbf2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-a674e00407a29d9f02462017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-052f-9000000000-20374066c5383835f8382017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-7e5203a4c36f0f292fbf2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-0a4l-9000000000-a674e00407a29d9f02462018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Undecanol EI-B (Non-derivatized)splash10-052f-9000000000-20374066c5383835f8382018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Undecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01w1-9300000000-637e09ce634220d50bc62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Undecanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9310000000-6b216fc35c8f2a25e9c32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Undecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a4908a99a95a5a1b998b2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 10V, Positive-QTOFsplash10-0ab9-0900000000-8ebeeb6969498275eacc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 20V, Positive-QTOFsplash10-0a4i-4900000000-7c23974882f2ff7bf9b72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 40V, Positive-QTOFsplash10-052f-9100000000-9777b968953b0fa7040c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-b09a5b215289c958a6462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 20V, Negative-QTOFsplash10-00di-0900000000-e1392129917c2f794c332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 40V, Negative-QTOFsplash10-0006-9600000000-30f040bbc0f5cc2adcf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-5ba8abcfca58b4289f2a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 20V, Negative-QTOFsplash10-00di-0900000000-4be1565d7d285ae7e1422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 40V, Negative-QTOFsplash10-05fu-9300000000-57ab5b37047eedc6f2c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 10V, Positive-QTOFsplash10-05fr-9100000000-f1f929d2dcecb1486a992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 20V, Positive-QTOFsplash10-0a4l-9000000000-f85138510f67712bf1bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Undecanol 40V, Positive-QTOFsplash10-052f-9000000000-b4a14c511d1518a416df2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB002917
KNApSAcK IDC00019556
Chemspider ID7892
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecanol
METLIN IDNot Available
PubChem Compound8184
PDB IDNot Available
ChEBI ID87499
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022111
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Alkyldihydroxyacetonephosphate synthase, peroxisomal
General function:
Involved in catalytic activity
Specific function:
1-acyl-glycerone 3-phosphate + a long-chain alcohol = an alkyl-glycerone 3-phosphate + a long-chain acid anion
Gene Name:
AGPS
Uniprot ID:
O00116
Molecular weight:
72911.2
Enzyme Details
2. Fatty acyl-CoA reductase 1
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reduction of saturated fatty acyl-CoA with chain length C16 or C18 to fatty alcohols.
Gene Name:
FAR1
Uniprot ID:
Q8WVX9
Molecular weight:
59356.25
Enzyme Details
3. Fatty acyl-CoA reductase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reduction of fatty acyl-CoA to fatty alcohols. The preferred substrates are C16, C18, C18:1 and C18:2 but low activity can be observed with C10-C14 substrates.
Gene Name:
FAR2
Uniprot ID:
Q96K12
Molecular weight:
59437.92
Enzyme Details
4. Acyl-CoA wax alcohol acyltransferase 1
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has a preference for arachidyl alcohol as well as decyl alcohol, demonstrating its relatively poor activity using saturated long chain alcohols (C16, C18, and C20).
Gene Name:
AWAT1
Uniprot ID:
Q58HT5
Molecular weight:
37758.815
Enzyme Details
5. Acyl-CoA wax alcohol acyltransferase 2
General function:
Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:
Acyltransferase that predominantly esterify long chain (wax) alcohols with acyl-CoA-derived fatty acids to produce wax esters. Wax esters are enriched in sebum, suggesting that it plays a central role in lipid metabolism in skin. Has no activity using decyl alcohol and significantly prefers the C16 and C18 alcohols. May also have 2-acylglycerol O-acyltransferase (MGAT) and acyl-CoA:retinol acyltransferase (ARAT) activities, to catalyze the synthesis of diacylglycerols and retinyl esters; however this activity is unclear in vivo.
Gene Name:
AWAT2
Uniprot ID:
Q6E213
Molecular weight:
38093.25