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Showing metabocard for 2-Undecanol (HMDB0030942)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:39:58 UTC
Update Date2023-02-21 17:19:47 UTC
HMDB IDHMDB0030942
Secondary Accession Numbers
  • HMDB30942
Metabolite Identification
Common Name2-Undecanol
Description(S)-2-Undecanol, also known as 2-hendecanol or 2-hydroxyundecane, 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, (S)-2-undecanol is considered to be a fatty alcohol lipid molecule (S)-2-Undecanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1676999987
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030942 (2-Undecanol)


  Mrv1652305261923552D          

 12 11  0  0  0  0            999 V2000
    0.7009   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.6184    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
  2  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 HMDB0030942 (2-Undecanol)

HMDB0030942
     RDKit          3D
2-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5249    1.1584   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4931    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.3665   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.0976   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1868   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.0539    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2059    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.0989    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.2986    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.6343   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.4133    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.0924   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.3667    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    2.0047    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.5388   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2671    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1159    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.2168   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1376   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.8071    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -1.6744   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4585   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.4732    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6347   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.7804    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.4158    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4687   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.7665   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.7193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.9731    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.3288    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3522   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.9348    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.4592   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    2.4597    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.4344   -1.3163 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
 10 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
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END
Download

3D SDF for HMDB0030942 (2-Undecanol)


  Mrv1652305261923552D          

 12 11  0  0  0  0            999 V2000
    0.7009   -1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.6184    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
  2  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>
HMDB0030942

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3

> <INCHI_KEY>
XMUJIPOFTAHSOK-UHFFFAOYSA-N

> <FORMULA>
C11H24O

> <MOLECULAR_WEIGHT>
172.3077

> <EXACT_MASS>
172.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.47600287123472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
undecan-2-ol

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
3.8893089606666673

> <ALOGPS_LOGS>
-3.89

> <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>
54.159699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-undecanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030942 (2-Undecanol)

HMDB0030942
     RDKit          3D
2-Undecanol
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.5249    1.1584   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4931    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.3665   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899   -1.0976   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   -0.1868   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -1.0539    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.2059    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -1.0989    0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.2986    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    0.6343   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575    1.4133    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.0924   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845    0.3667    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686    2.0047    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.5388   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.2671    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.1159    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    0.2168   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1376   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.8071    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -1.6744   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    0.4585   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037    0.4732    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112   -1.6347   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.7804    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.4158    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4687   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323   -1.7665   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -1.7193    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530   -0.9731    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.3288    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    1.3522   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.9348    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.4592   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    2.4597    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.4344   -1.3163 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
 10 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
 11 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
M  END
Download

PDB for HMDB0030942 (2-Undecanol)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       1.308  -3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.694  -1.154   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.078  -1.154   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.308  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.694  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.694   0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308   1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.308   2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078   3.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.308   2.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.308   1.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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
Download

3D PDB for HMDB0030942 (2-Undecanol)

COMPND    HMDB0030942
HETATM    1  C1  UNL     1       5.525   1.158  -0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.220   0.493   0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.766  -0.366  -0.694  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.490  -1.098  -0.412  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.334  -0.187  -0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.121  -1.054   0.150  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.099  -0.206   0.464  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.289  -1.099   0.721  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.518  -0.299   1.045  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.907   0.634  -0.076  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.157   1.413   0.304  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.086  -0.092  -1.231  1.00  0.00           O  
HETATM   13  H1  UNL     1       6.285   0.367   0.004  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.769   2.005   0.692  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.385   1.539  -1.038  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.516   1.267   0.748  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.462  -0.116   1.351  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.729   0.217  -1.631  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.558  -1.138  -0.846  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.638  -1.807   0.406  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.228  -1.674  -1.322  1.00  0.00           H  
HETATM   22  H10 UNL     1       1.082   0.458  -0.975  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.504   0.473   0.749  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.111  -1.635  -0.781  1.00  0.00           H  
HETATM   25  H13 UNL     1       0.330  -1.780   0.942  1.00  0.00           H  
HETATM   26  H14 UNL     1      -0.862   0.416   1.352  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.267   0.469  -0.419  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.432  -1.766  -0.142  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.045  -1.719   1.608  1.00  0.00           H  
HETATM   30  H18 UNL     1      -4.353  -0.973   1.330  1.00  0.00           H  
HETATM   31  H19 UNL     1      -3.339   0.329   1.962  1.00  0.00           H  
HETATM   32  H20 UNL     1      -3.056   1.352  -0.225  1.00  0.00           H  
HETATM   33  H21 UNL     1      -5.643   0.935   1.170  1.00  0.00           H  
HETATM   34  H22 UNL     1      -5.865   1.459  -0.544  1.00  0.00           H  
HETATM   35  H23 UNL     1      -4.891   2.460   0.575  1.00  0.00           H  
HETATM   36  H24 UNL     1      -5.019  -0.434  -1.316  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   12   32
CONECT   11   33   34   35
CONECT   12   36
END
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SMILES for HMDB0030942 (2-Undecanol)

CCCCCCCCCC(C)O
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INCHI for HMDB0030942 (2-Undecanol)

InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-HendecanolChEBI
2-HydroxyundecaneChEBI
Methyl nonyl carbinolChEBI
Sec-undecyl alcoholChEBI
(+)-2-UndecanolHMDB
FEMA 3246HMDB
MethylnonylcarbinolHMDB
Sec-undecylic alcoholHMDB
Undecan-2-olHMDB
2-UndecanolChEBI
Chemical FormulaC11H24O
Average Molecular Weight172.3077
Monoisotopic Molecular Weight172.18271539
IUPAC Nameundecan-2-ol
Traditional Name2-undecanol
CAS Registry Number1653-30-1
SMILES
CCCCCCCCCC(C)O
InChI Identifier
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
InChI KeyXMUJIPOFTAHSOK-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-11.00 to -9.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point232.00 to 233.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.2 mg/mL at 25 °CNot Available
LogP4.249 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.68ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
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 Count8ChemAxon
Refractivity54.16 m³·mol⁻¹ChemAxon
Polarizability23.48 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]+143.27931661259
DarkChem[M-H]-141.53631661259
DeepCCS[M+H]+150.09430932474
DeepCCS[M-H]-146.80330932474
DeepCCS[M-2H]-183.9830932474
DeepCCS[M+Na]+159.4230932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.732859911
AllCCS[M+NH4]+151.132859911
AllCCS[M+Na]+152.132859911
AllCCS[M-H]-147.632859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-151.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-UndecanolCCCCCCCCCC(C)O1711.4Standard polar33892256
2-UndecanolCCCCCCCCCC(C)O1321.4Standard non polar33892256
2-UndecanolCCCCCCCCCC(C)O1312.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Undecanol,1TMS,isomer #1CCCCCCCCCC(C)O[Si](C)(C)C1398.3Semi standard non polar33892256
2-Undecanol,1TBDMS,isomer #1CCCCCCCCCC(C)O[Si](C)(C)C(C)(C)C1606.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)splash10-0002-9000000000-ae2234e36f98258b6c7c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Undecanol EI-B (Non-derivatized)splash10-0002-9000000000-ae2234e36f98258b6c7c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9200000000-86ee7d192d33e40067032016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (1 TMS) - 70eV, Positivesplash10-014i-9610000000-abe5c6e9b3dee93ecaed2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Undecanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-8ce3ce4c1bd3c15498662015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOFsplash10-0a4i-0900000000-ca5b4b12071a789076712016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOFsplash10-0a4i-4900000000-e98f1459ffe51a227ece2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOFsplash10-052f-9200000000-a0d639edafccad4d27262016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-f7896c13b2eb3b9324592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOFsplash10-0fk9-0900000000-7c25b627d7aedfeb04562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOFsplash10-0a6r-9700000000-be77535d1860430f08d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Negative-QTOFsplash10-00di-0900000000-5ba8abcfca58b4289f2a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Negative-QTOFsplash10-00di-0900000000-3dc94f23b7141949d49b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Negative-QTOFsplash10-0596-9300000000-84427fb0cf8ecd6330bb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 10V, Positive-QTOFsplash10-05fr-9300000000-18c72c98825f5e2f678d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 20V, Positive-QTOFsplash10-0ab9-9000000000-054daddbe809bac0eec22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Undecanol 40V, Positive-QTOFsplash10-0006-9000000000-9b4d586e3ce931e30caf2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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 Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012637
KNApSAcK IDC00055640
Chemspider ID14700
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUndecanol
METLIN IDNot Available
PubChem Compound15448
PDB IDNot Available
ChEBI ID77930
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035681
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.