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Showing metabocard for 2-Nonanol (HMDB0033916)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:41:27 UTC
Update Date2023-02-21 17:23:46 UTC
HMDB IDHMDB0033916
Secondary Accession Numbers
  • HMDB33916
Metabolite Identification
Common Name2-Nonanol
Description2-Nonanol, also known as 2-hydroxynonane or 2-nonyl alcohol, 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. 2-Nonanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-nonanol is considered to be a fatty alcohol lipid molecule.
Structure
Data?1677000226
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033916 (2-Nonanol)

  Mrv1652305261923552D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    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
    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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0033916 (2-Nonanol)

HMDB0033916
     RDKit          3D
2-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.1589    0.6992   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.4093   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.6470   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.5694   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.3614    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.7292   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.9769    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.2104    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7319   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -0.1687    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.6733   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.6581   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.5469    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.2993   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -0.0993   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -1.4977   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.0216    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.8996   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.3814    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.3170    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.0915    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.6736    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.5463   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.7804   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.3331    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.0600    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.4496   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3116   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.0484   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -0.7307    0.5406 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
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0033916 (2-Nonanol)

  Mrv1652305261923552D          

 10  9  0  0  0  0            999 V2000
    2.9980    2.5559    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
    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
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033916

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3

> <INCHI_KEY>
NGDNVOAEIVQRFH-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.26170837282786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-2-ol

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.000171630666667

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.683061087845896

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290801762044

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.9577

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nonanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033916 (2-Nonanol)

HMDB0033916
     RDKit          3D
2-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    4.1589    0.6992   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.4093   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -0.6470   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.5694   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    0.3614    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.7292   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.9769    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    0.2104    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.7319   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718   -0.1687    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.6733   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    1.6581   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    0.5469    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.2993   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832   -0.0993   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -1.4977   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.0216    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279    0.8996   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.3814    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.3170    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685    0.0915    1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412   -1.6736    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -0.5463   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.7804   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -1.3331    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    1.0600    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737    1.4496   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    1.3116   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786   -0.0484   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   -0.7307    0.5406 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
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0033916 (2-Nonanol)

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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.266   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  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0033916 (2-Nonanol)

COMPND    HMDB0033916
HETATM    1  C1  UNL     1       4.159   0.699  -0.099  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.447  -0.409  -0.849  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.126  -0.647  -0.144  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.263   0.569  -0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.054   0.361   0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.843  -0.729  -0.120  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.172  -0.977   0.533  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.073   0.210   0.551  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.413   0.732  -0.819  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.272  -0.169   1.156  1.00  0.00           O  
HETATM   11  H1  UNL     1       5.255   0.673  -0.250  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.723   1.658  -0.484  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.951   0.547   0.974  1.00  0.00           H  
HETATM   14  H4  UNL     1       4.071  -1.299  -0.841  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.283  -0.099  -1.914  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.648  -1.498  -0.704  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.362  -1.022   0.869  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.128   0.900  -1.191  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.821   1.381   0.366  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.615   1.317   0.610  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.168   0.092   1.617  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.241  -1.674   0.022  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.898  -0.546  -1.192  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.676  -1.780  -0.042  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.031  -1.333   1.559  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.678   1.060   1.137  1.00  0.00           H  
HETATM   27  H17 UNL     1      -4.274   1.450  -0.678  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.557   1.312  -1.193  1.00  0.00           H  
HETATM   29  H19 UNL     1      -3.779  -0.048  -1.487  1.00  0.00           H  
HETATM   30  H20 UNL     1      -4.831  -0.731   0.541  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27   28   29
CONECT   10   30
END
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SMILES for HMDB0033916 (2-Nonanol)

CCCCCCCC(C)O
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INCHI for HMDB0033916 (2-Nonanol)

InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-1-octanolChEBI
2-HydroxynonaneChEBI
2-Nonyl alcoholChEBI
Methyl heptyl carbinolChEBI
2-NonadecanolHMDB
FEMA 3315HMDB
Heptyl methyl carbinolHMDB
N-Nonan-2-olHMDB
NONAN-2-olHMDB
Nonanol-(2)HMDB
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Namenonan-2-ol
Traditional Name2-nonanol
CAS Registry Number628-99-9
SMILES
CCCCCCCC(C)O
InChI Identifier
InChI=1S/C9H20O/c1-3-4-5-6-7-8-9(2)10/h9-10H,3-8H2,1-2H3
InChI KeyNGDNVOAEIVQRFH-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-35.5 °CNot Available
Boiling Point193.00 to 194.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.26 mg/mL at 15 °CNot Available
LogP3.230 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FecesDetected and Quantified0-7001.515 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-15343.253 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012114
KNApSAcK IDNot Available
Chemspider ID11861
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Nonanol
METLIN IDNot Available
PubChem Compound12367
PDB IDNot Available
ChEBI ID78304
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029241
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.