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Showing metabocard for 1-Nonen-3-ol (HMDB0034152)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:56:51 UTC
Update Date2023-02-21 17:23:55 UTC
HMDB IDHMDB0034152
Secondary Accession Numbers
  • HMDB34152
Metabolite Identification
Common Name1-Nonen-3-ol
Description1-Nonen-3-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-nonen-3-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Nonen-3-ol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034152 (1-Nonen-3-ol)

  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  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  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034152 (1-Nonen-3-ol)

HMDB0034152
     RDKit          3D
1-Nonen-3-ol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.3196    0.6778    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.4937    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.5443   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    0.5093   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.4219    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.4603   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.3312    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.3485    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.7637   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.6578   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.5981    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.7441    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -1.3911    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.5166   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    0.2151   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.2460    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.5308    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.3883   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -1.3754   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    0.6101    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.1561    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.2224    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -1.3059    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.7659   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.6312   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.8494    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.2907   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.4187   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  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
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0034152 (1-Nonen-3-ol)

  Mrv0541 05061307372D          

 10  9  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  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  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034152

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3

> <INCHI_KEY>
DWUPJMHAPOQKGJ-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.35205531061502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-1-en-3-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.9300448343333336

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.48764011605739

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7107062132364979

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.7708

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nonen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034152 (1-Nonen-3-ol)

HMDB0034152
     RDKit          3D
1-Nonen-3-ol
 28 27  0  0  0  0  0  0  0  0999 V2000
   -4.3196    0.6778    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -0.4937    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.5443   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481    0.5093   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.4219    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.4603   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256   -0.3312    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -0.3485    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.7637   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977    0.6578   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900    1.5981    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.7441    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -1.3911    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080   -1.5166   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    0.2151   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.2460    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.5308    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.3883   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1128   -1.3754   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    0.6101    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.1561    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -0.2224    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192   -1.3059    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187    1.7659   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.6312   -1.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.8494    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.2907   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -0.4187   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  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
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0034152 (1-Nonen-3-ol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.162  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.827  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.495  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.828  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    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 HMDB0034152 (1-Nonen-3-ol)

COMPND    HMDB0034152
HETATM    1  C1  UNL     1      -4.320   0.678   0.734  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.767  -0.494   0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.511  -0.544  -0.323  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.548   0.509  -1.234  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.368  -0.422   0.646  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.016  -0.460  -0.044  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.026  -0.331   1.016  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.427  -0.348   0.526  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.751   0.764  -0.442  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.198   0.658  -0.880  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.890   1.598   0.396  1.00  0.00           H  
HETATM   12  H2  UNL     1      -5.239   0.744   1.312  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.220  -1.391   0.819  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.508  -1.517  -0.864  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.172   0.215  -1.964  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.474  -1.246   1.382  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.475   0.531   1.177  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.004   0.388  -0.761  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.113  -1.375  -0.623  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.875   0.610   1.599  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.894  -1.156   1.733  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.100  -0.222   1.400  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.719  -1.306   0.051  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.619   1.766  -0.011  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.143   0.631  -1.384  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.836   0.849   0.015  1.00  0.00           H  
HETATM   27  H17 UNL     1       4.437   1.291  -1.731  1.00  0.00           H  
HETATM   28  H18 UNL     1       4.366  -0.419  -1.140  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   26   27   28
END
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SMILES for HMDB0034152 (1-Nonen-3-ol)

CCCCCCC(O)C=C
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INCHI for HMDB0034152 (1-Nonen-3-ol)

InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Nonene-3-olHMDB
1-VinylheptanolHMDB
Hexyl vinyl carbinolHMDB
HexylvinylcarbinolHMDB
Non-1-en-3-olHMDB
Nonene-1-ol-3HMDB
Δ1-nonen-3-olGenerator
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenon-1-en-3-ol
Traditional Name1-nonen-3-ol
CAS Registry Number21964-44-3
SMILES
CCCCCCC(O)C=C
InChI Identifier
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
InChI KeyDWUPJMHAPOQKGJ-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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point195.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility613.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.029 (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 LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012434
KNApSAcK IDC00057255
Chemspider ID80830
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound89560
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1044781
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  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.. .
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