Showing metabocard for decan-1-ol (MMDBc0033147)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:36:38 UTC
Update Date2024-09-28 00:01:58 UTC
Metabolite IDMMDBc0033147
Metabolite Identification
Common Namedecan-1-ol
Description1-Decanol, or decyl alcohol, is a straight chain fatty alcohol with ten carbon atoms and the molecular formula CH3(CH2)9OH. It is a colorless viscous liquid that is insoluble in water. 1-Decanol has a strong odour. Decanol is used in the manufacture of plasticizers, lubricants, surfactants and solvents. Decanol causes a high irritability to skin and eyes, when splashed into the eyes it can cause permanent damage. Also inhalation and ingestion can be harmful, it can also function as a narcotic. It is also harmful to the environment.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005645c5674588>


  Mrv1652304272018462D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 O   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
M  END
Download

3D MOL for #<Metabolite:0x00005645c5674588>

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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
  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
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
Download

3D SDF for #<Metabolite:0x00005645c5674588>


  Mrv1652304272018462D          

 11 10  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 O   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
M  END
> <DATABASE_ID>
MMDBc0033147

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3

> <INCHI_KEY>
MWKFXSUHUHTGQN-UHFFFAOYSA-N

> <FORMULA>
C10H22O

> <MOLECULAR_WEIGHT>
158.2811

> <EXACT_MASS>
158.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.625306356464378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decan-1-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.4727339360000005

> <ALOGPS_LOGS>
-3.51

> <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>
49.740899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00005645c5674588>

HMDB0011624
     RDKit          3D
Decyl alcohol
 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5118    0.1394    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    0.7368   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.0032    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -0.2497    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -1.2792    0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8012   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4124    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.0629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.4432    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.9169   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -0.1548   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691    0.3408   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4194   -0.9835    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    0.5341    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    0.0883   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.7098   -0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.7749    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.4092   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.7105    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    0.0224    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116   -2.2092    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840   -1.5267   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.0312   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.6269   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    0.4668    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.2443    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -0.7511   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9355   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.2744    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059   -0.4183    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    1.8080   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421    1.1887   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -0.9692   -1.1113 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
  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
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
M  END
Download

PDB for #<Metabolite:0x00005645c5674588>

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for #<Metabolite:0x00005645c5674588>

COMPND    HMDB0011624
HETATM    1  C1  UNL     1       4.512   0.139   0.448  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.332   0.737  -0.293  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.169   1.003   0.621  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.668  -0.250   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.204  -1.279   0.298  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.087  -0.801  -0.570  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.142  -0.412   0.226  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.244   0.063  -0.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.450   0.443   0.109  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.542   0.917  -0.840  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.822  -0.155  -1.697  1.00  0.00           O  
HETATM   12  H1  UNL     1       5.469   0.341  -0.075  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.419  -0.983   0.528  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.597   0.534   1.475  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.061   0.088  -1.151  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.663   1.710  -0.712  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.450   1.775   1.349  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.348   1.409  -0.001  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.465  -0.710   1.922  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.805   0.022   1.925  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.912  -2.209   0.832  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.084  -1.527  -0.339  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.447   0.031  -1.205  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.226  -1.627  -1.241  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.878   0.467   0.870  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.541  -1.244   0.814  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.504  -0.751  -1.395  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.891   0.936  -1.276  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.228   1.274   0.798  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.806  -0.418   0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.189   1.808  -1.387  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.442   1.189  -0.221  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.786  -0.969  -1.111  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   29   30
CONECT   10   11   31   32
CONECT   11   33
END
Download

SMILES for #<Metabolite:0x00005645c5674588>

CCCCCCCCCCO
Download

INCHI for #<Metabolite:0x00005645c5674588>

InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
Download
Synonyms
ValueSource
1-DecanolChEBI
Capric alcoholChEBI
Caprinic alcoholChEBI
N-Decan-1-olChEBI
N-DecanolChEBI
N-Decyl alcoholChEBI
NonylcarbinolChEBI
1-Decanol (acd/name 4.0)HMDB
Agent 504HMDB
Alcohol C-10HMDB
Alcohol C10HMDB
Alfol 10HMDB
AntakHMDB
Decan-1-olHMDB
DecanolHMDB
Decanol-(1)HMDB
Decyl N- alcoholHMDB
Decylic alcoholHMDB
Epal 10HMDB
Lorol C10HMDB
N-Decatyl alcoholHMDB
Nonyl acarbinolHMDB
PanoramaHMDB
ParanolHMDB
Primary decyl alcoholHMDB
RoyaltacHMDB
Royaltac m-2HMDB
Royaltac-85HMDB
N-Decyl alcohol, titanium saltHMDB
N-Decyl alcohol, sodium saltHMDB
N-Decyl alcohol, aluminum saltHMDB
N-Decyl alcohol, magnesium saltHMDB
Decyl alcoholChEBI
Molecular FormulaC10H22O
Average Mass158.2811
Monoisotopic Mass158.167065326
IUPAC Namedecan-1-ol
Traditional Namedecanol
CAS Registry Number112-30-1
SMILES
CCCCCCCCCCO
InChI Identifier
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
InChI KeyMWKFXSUHUHTGQN-UHFFFAOYSA-N