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Showing metabocard for 1-Undecene (HMDB0029551)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:06 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029551
Secondary Accession Numbers
  • HMDB29551
Metabolite Identification
Common Name1-Undecene
Description1-Undecene, also known as alpha-undecene or undecene-1, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-undecene is considered to be a hydrocarbon. 1-Undecene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Undecene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029551 (1-Undecene)

  Mrv1652304272019002D          

 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
    7.1449    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
    6.4304    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
    5.7159    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
    5.0014    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
    4.2869    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
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029551 (1-Undecene)

HMDB0029551
     RDKit          3D
1-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.0347   -1.5560    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -0.3779    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.0083   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.3036    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.6827   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.0051   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.1695   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.2624   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.8570   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.3634   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.8195    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -2.2720    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -1.8464    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.2894    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    0.9503   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.7813   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.6553    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.0377    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5053   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.1869   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.9067   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.1932   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.4365    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.0150   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.5665   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.1141    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.1627    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.7138   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1158   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -1.1457    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.7172    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    1.0512    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5988    1.8439 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
  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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3D SDF for HMDB0029551 (1-Undecene)

  Mrv1652304272019002D          

 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
    7.1449    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
    6.4304    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
    5.7159    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
    5.0014    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
    4.2869    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
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029551

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3

> <INCHI_KEY>
DCTOHCCUXLBQMS-UHFFFAOYSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.2924

> <EXACT_MASS>
154.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.764743238869848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
undec-1-ene

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.0499932313333336

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.4573

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-undecene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029551 (1-Undecene)

HMDB0029551
     RDKit          3D
1-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.0347   -1.5560    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -0.3779    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7432    0.0083   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.3036    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.6827   -1.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.0051   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -0.1695   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492    0.2624   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -0.8570   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.3634   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.8195    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -2.2720    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567   -1.8464    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    0.2894    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946    0.9503   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964   -0.7813   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -0.6553    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.0377    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.5053   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.1869   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.9067   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.1932   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -0.4365    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -1.0150   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.5665   -1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0978    1.1141    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.1627    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.7138   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.1158   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615   -1.1457    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.7172    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    1.0512    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163    0.5988    1.8439 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
  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
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PDB for HMDB0029551 (1-Undecene)

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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.670   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.669   0.770   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0029551 (1-Undecene)

COMPND    HMDB0029551
HETATM    1  C1  UNL     1      -5.035  -1.556   1.261  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.452  -0.378   1.193  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.743   0.008  -0.027  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.277   0.304   0.190  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.689   0.683  -1.141  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.212   1.005  -1.059  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.584  -0.170  -0.556  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.049   0.262  -0.513  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.938  -0.857  -0.016  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.348  -0.363  -0.001  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.491   0.820   0.900  1.00  0.00           C  
HETATM   12  H1  UNL     1      -5.012  -2.272   0.432  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.557  -1.846   2.153  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.501   0.289   2.029  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.195   0.950  -0.429  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.796  -0.781  -0.805  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.792  -0.655   0.499  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.105   1.038   0.975  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.271   1.505  -1.583  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.809  -0.187  -1.832  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.008   1.907  -0.482  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.120   1.193  -2.110  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.245  -0.437   0.452  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.512  -1.015  -1.262  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.394   0.566  -1.510  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.098   1.114   0.210  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.606  -1.163   1.000  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.848  -1.714  -0.713  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.653  -0.116  -1.041  1.00  0.00           H  
HETATM   30  H19 UNL     1       5.062  -1.146   0.364  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.032   1.717   0.446  1.00  0.00           H  
HETATM   32  H21 UNL     1       5.556   1.051   1.133  1.00  0.00           H  
HETATM   33  H22 UNL     1       3.916   0.599   1.844  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0029551 (1-Undecene)

CCCCCCCCCC=C
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INCHI for HMDB0029551 (1-Undecene)

InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HendeceneChEBI
alpha-NonylethyleneChEBI
alpha-UndeceneChEBI
alpha-UndecyleneChEBI
N-1-UndeceneChEBI
UndeceneChEBI
Undecene-1ChEBI
a-NonylethyleneGenerator
Α-nonylethyleneGenerator
a-UndeceneGenerator
Α-undeceneGenerator
a-UndecyleneGenerator
Α-undecyleneGenerator
Alkenes, C10-12, C11-richHMDB
Undec-1-eneHMDB
Undecene (petroleum)HMDB
Chemical FormulaC11H22
Average Molecular Weight154.2924
Monoisotopic Molecular Weight154.172150704
IUPAC Nameundec-1-ene
Traditional Name1-undecene
CAS Registry Number821-95-4
SMILES
CCCCCCCCCC=C
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h3H,1,4-11H2,2H3
InChI KeyDCTOHCCUXLBQMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-49.1 °CNot Available
Boiling Point192.00 to 193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.34 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.903 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB000699
KNApSAcK IDC00052582
Chemspider ID12635
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13190
PDB IDNot Available
ChEBI ID77444
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1156951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .