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Showing metabocard for 1-Nonanol (HMDB0031265)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:59 UTC
Update Date2023-02-21 17:20:14 UTC
HMDB IDHMDB0031265
Secondary Accession Numbers
  • HMDB31265
Metabolite Identification
Common Name1-Nonanol
Description1-Nonanol is found in citrus. 1-Nonanol is widespread in nature. 1-Nonanol occurs in oils of orange, citronella and lemon. Also found in cheese, prickly pears and bread. 1-Nonanol is a straight chain fatty alcohol with nine carbon atoms and the molecular formula CH3(CH2)8OH. It is a colorless to slightly yellow liquid with a citrus odor similar to citronella oil
Structure
Data?1677000014
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031265 (1-Nonanol)


  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    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
    8.7138    2.5559    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
M  END
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3D MOL for HMDB0031265 (1-Nonanol)

HMDB0031265
     RDKit          3D
1-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7288   -0.1984   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.4811    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.7585    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.2195    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.1873   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.1923    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.2283    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.7663   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.4644   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.7661   -1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.3337   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.8257   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.9539   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -0.7810    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.2798    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.5830    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.5703    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.1357    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.4855   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.6804   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.6866   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -0.6589    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7089    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -2.0979    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.6038    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.5816   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.6345   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    0.2545    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    1.3225   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.5034   -2.3196 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
  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
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031265 (1-Nonanol)


  Mrv1652303202019022D          

 10  9  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    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
    8.7138    2.5559    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
M  END
> <DATABASE_ID>
HMDB0031265

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

> <INCHI_KEY>
ZWRUINPWMLAQRD-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.517771407916033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonan-1-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0281652709999998

> <ALOGPS_LOGS>
-2.98

> <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>
45.139900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031265 (1-Nonanol)

HMDB0031265
     RDKit          3D
1-Nonanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7288   -0.1984   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   -0.4811    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.7585    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    1.2195    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.1873   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -0.1923    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.2283    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.7663   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    0.4644   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    0.7661   -1.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686   -0.3337   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237    0.8257   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -0.9539   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032   -0.7810    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.2798    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    0.5830    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.5703    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.1357    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    1.4855   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.6804   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    0.6866   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730   -0.6589    1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.7089    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -2.0979    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -1.6038    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.5816   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.6345   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    0.2545    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8482    1.3225   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437    0.5034   -2.3196 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
  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
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031265 (1-Nonanol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   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      16.266   4.771   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                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031265 (1-Nonanol)

COMPND    HMDB0031265
HETATM    1  C1  UNL     1       3.729  -0.198  -0.174  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.816  -0.481   1.001  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.011   0.759   1.359  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.155   1.220   0.219  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.159   0.187  -0.228  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.785  -0.192   0.892  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.787  -1.228   0.449  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.645  -0.766  -0.689  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.452   0.464  -0.360  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.197   0.766  -1.524  1.00  0.00           O  
HETATM   11  H1  UNL     1       3.169  -0.334  -1.134  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.124   0.826  -0.178  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.545  -0.954  -0.187  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.403  -0.781   1.892  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.107  -1.280   0.703  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.466   0.583   2.290  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.755   1.570   1.556  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.636   2.136   0.531  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.832   1.485  -0.619  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.619  -0.680  -0.709  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.479   0.687  -1.013  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.173  -0.659   1.695  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.242   0.709   1.306  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.194  -2.098   0.072  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.406  -1.604   1.273  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.382  -1.582  -0.889  1.00  0.00           H  
HETATM   27  H17 UNL     1      -2.080  -0.634  -1.627  1.00  0.00           H  
HETATM   28  H18 UNL     1      -4.213   0.254   0.419  1.00  0.00           H  
HETATM   29  H19 UNL     1      -2.848   1.323  -0.066  1.00  0.00           H  
HETATM   30  H20 UNL     1      -3.644   0.503  -2.320  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   26   27
CONECT    9   10   28   29
CONECT   10   30
END
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SMILES for HMDB0031265 (1-Nonanol)

CCCCCCCCCO
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INCHI for HMDB0031265 (1-Nonanol)

InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxynonaneChEBI
N-NonanolChEBI
N-Nonyl alcoholChEBI
NonalolChEBI
Nonyl alcoholChEBI
NonylalkoholChEBI
Octyl carbinolChEBI
PelargonalkoholChEBI
Pelargonic alcoholChEBI
Acovenoside cHMDB
Alcohol C9HMDB
FEMA 2789HMDB
N-Nonan-1-olHMDB
Nonan-1-olHMDB
NonanolHMDB
Nonyl alcohol, 8ciHMDB
1-NonanolChEBI
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Namenonan-1-ol
Traditional Namenonanol
CAS Registry Number143-08-8
SMILES
CCCCCCCCCO
InChI Identifier
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChI KeyZWRUINPWMLAQRD-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling Point213.00 to 215.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.14 mg/mL at 25 °CNot Available
LogP3.77Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.76ALOGPS
logP3.03ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.14 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.41631661259
DarkChem[M-H]-132.48131661259
DeepCCS[M+H]+140.68130932474
DeepCCS[M-H]-138.00930932474
DeepCCS[M-2H]-174.25730932474
DeepCCS[M+Na]+149.4530932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-143.932859911

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, 2022.5.98 minutes32390414
Predicted by Siyang on May 30, 202214.7357 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.12 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2092.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid456.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid264.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid619.4 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 Acid616.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)94.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1331.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid402.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1382.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid476.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate502.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water22.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NonanolCCCCCCCCCO1634.0Standard polar33892256
1-NonanolCCCCCCCCCO1169.2Standard non polar33892256
1-NonanolCCCCCCCCCO1176.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nonanol,1TMS,isomer #1CCCCCCCCCO[Si](C)(C)C1280.7Semi standard non polar33892256
1-Nonanol,1TBDMS,isomer #1CCCCCCCCCO[Si](C)(C)C(C)(C)C1484.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Nonanol GC-MS (1 TMS)splash10-0udi-9660000000-b95cd6ab0b8ab89795ed2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-0a4l-9000000000-2648d772854ff51988702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-0a4l-9000000000-3db8ad4ebd74a7222b402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-052f-9000000000-7317cd2db1aad9ad8ee02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized)splash10-0udi-9660000000-b95cd6ab0b8ab89795ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ic-9100000000-622096e54f96877e6b582016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9300000000-229c451d434aed91ee222017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-9e22e30ffe7d627f80772015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Positive-QTOFsplash10-004j-0900000000-153de458cd954cb2132a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Positive-QTOFsplash10-004i-5900000000-12bfcfa88c0327e0b0982016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Positive-QTOFsplash10-052f-9000000000-ae5f1f9caa44e8850be52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-c8adf7bea9ed89cf39fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Negative-QTOFsplash10-0006-1900000000-dac8124c3dabe2a3e5ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Negative-QTOFsplash10-002g-9400000000-9650a4167f5689c41eeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Negative-QTOFsplash10-0006-0900000000-d0a386c95616ef4a24a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Negative-QTOFsplash10-052f-9100000000-edc6e2c602f80b3d94752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Positive-QTOFsplash10-0ab9-9100000000-57250276a419e6fd1a662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Positive-QTOFsplash10-0a4l-9000000000-0c595cbe71e6a8b330cf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Positive-QTOFsplash10-052f-9000000000-723621f24974dcaa1a2d2021-09-25Wishart 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
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDDB03143
Phenol Explorer Compound IDNot Available
FooDB IDFDB003307
KNApSAcK IDC00030830
Chemspider ID8574
KEGG Compound IDC14696
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Nonanol
METLIN IDNot Available
PubChem Compound8914
PDB IDF09
ChEBI ID35986
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000212
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.