Showing metabocard for 1-Nonanol (MMDBc0047632)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:04 UTC
Update Date2024-09-28 01:15:31 UTC
Metabolite IDMMDBc0047632
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92343d9cf8>


  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 #<Metabolite:0x00007f92343d9cf8>

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 #<Metabolite:0x00007f92343d9cf8>


  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>
MMDBc0047632

> <DATABASE_NAME>
MIME

> <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

$$$$
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3D-SDF for #<Metabolite:0x00007f92343d9cf8>

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 #<Metabolite:0x00007f92343d9cf8>

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 #<Metabolite:0x00007f92343d9cf8>

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 #<Metabolite:0x00007f92343d9cf8>

CCCCCCCCCO
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INCHI for #<Metabolite:0x00007f92343d9cf8>

InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
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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
Molecular FormulaC9H20O
Average Mass144.2545
Monoisotopic Mass144.151415262
IUPAC Namenonan-1-ol
Traditional Namenonanol
CAS Registry NumberNot Available
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