Showing metabocard for Undecanol (MMDBc0033725)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 05:00:34 UTC
Update Date2022-08-31 22:38:02 UTC
Metabolite IDMMDBc0033725
Metabolite Identification
Common NameUndecanol
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdfccf560>


  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 #<Metabolite:0x0000560bdfccf560>

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 #<Metabolite:0x0000560bdfccf560>


  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>
MMDBc0033725

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x0000560bdfccf560>

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 #<Metabolite:0x0000560bdfccf560>

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 #<Metabolite:0x0000560bdfccf560>

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 #<Metabolite:0x0000560bdfccf560>

CCCCCCCCCCCO
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INCHI for #<Metabolite:0x0000560bdfccf560>

InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3
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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
Molecular FormulaC11H24O
Average Mass172.3077
Monoisotopic Mass172.18271539
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