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Showing metabocard for (E)-4-Undecene (HMDB0031205)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:36 UTC
Update Date2022-03-07 02:52:52 UTC
HMDB IDHMDB0031205
Secondary Accession Numbers
  • HMDB31205
Metabolite Identification
Common Name(E)-4-Undecene
Description(E)-4-Undecene 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, (e)-4-undecene is considered to be a hydrocarbon. Based on a literature review very few articles have been published on (E)-4-Undecene.
Structure
Data?1563862095
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031205 ((E)-4-Undecene)

  Mrv0541 05061305482D          

 11 10  0  0  0  0            999 V2000
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031205 ((E)-4-Undecene)

HMDB0031205
     RDKit          3D
(E)-4-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.5281   -0.1501   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.4300   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.1382    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.2907    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.1015    1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9077    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.3285    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.2577    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.9746   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.0100   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.7687   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.2832   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.5326   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.1037   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    0.5034    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.1079   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.3122    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -2.0723    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.0032   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.1935    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.3669    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.8240    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.0250    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.9692    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.5657   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.1804    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.6739   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.4884   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.6614   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    0.6377   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.8279   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -0.7816   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -0.3387   -0.0271 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  2  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
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 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
Download

3D SDF for HMDB0031205 ((E)-4-Undecene)

  Mrv0541 05061305482D          

 11 10  0  0  0  0            999 V2000
    7.4763   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031205

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+

> <INCHI_KEY>
JABYJIQOLGWMQW-VQHVLOKHSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.2924

> <EXACT_MASS>
154.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.900677377747364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-undec-4-ene

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
4.9920595610000005

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.529799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-undecene, (E)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031205 ((E)-4-Undecene)

HMDB0031205
     RDKit          3D
(E)-4-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
    3.5281   -0.1501   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -0.4300   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.1382    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.2907    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.1015    1.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9077    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.3285    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    0.2577    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.9746   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0747    0.0100   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.7687   -1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.2832   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    0.5326   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.1037   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    0.5034    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.1079   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.3122    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -2.0723    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -0.0032   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.1935    2.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7076    0.3669    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.8240    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.0250    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825    1.9692    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.5657   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.1804    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.6739   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    1.4884   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -0.6614   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    0.6377   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.8279   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581   -0.7816   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243   -0.3387   -0.0271 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  2  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
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 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 HMDB0031205 ((E)-4-Undecene)

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      13.956  -8.057   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  -7.287   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955  -2.667   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 HMDB0031205 ((E)-4-Undecene)

COMPND    HMDB0031205
HETATM    1  C1  UNL     1       3.528  -0.150  -1.428  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.980  -0.430  -0.016  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.892  -1.138   0.753  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.654  -0.291   0.808  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.152   0.101   1.953  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.025   0.908   2.105  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.843   1.328   0.976  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.558   0.258   0.196  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.304   0.975  -0.915  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.075   0.010  -1.787  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.096  -0.769  -1.023  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.379   0.283  -2.003  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.650   0.533  -1.452  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.215  -1.104  -1.912  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.305   0.503   0.466  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.853  -1.108  -0.076  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.216  -1.312   1.784  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.645  -2.072   0.208  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.217  -0.003  -0.103  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.650  -0.193   2.917  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.708   0.367   2.842  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.272   1.824   2.715  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.354   2.025   0.257  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.683   1.969   1.396  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.946  -0.566  -0.116  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.319  -0.180   0.925  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.015   1.674  -0.438  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.548   1.488  -1.535  1.00  0.00           H  
HETATM   29  H18 UNL     1      -2.403  -0.661  -2.358  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.591   0.638  -2.556  1.00  0.00           H  
HETATM   31  H20 UNL     1      -3.759  -1.828  -0.963  1.00  0.00           H  
HETATM   32  H21 UNL     1      -5.058  -0.782  -1.594  1.00  0.00           H  
HETATM   33  H22 UNL     1      -4.324  -0.339  -0.027  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   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 HMDB0031205 ((E)-4-Undecene)

CCCCCC\C=C\CCC
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INCHI for HMDB0031205 ((E)-4-Undecene)

InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
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Synonyms
ValueSource
(4E)-4-UndeceneHMDB
trans-4-UndeceneHMDB
Chemical FormulaC11H22
Average Molecular Weight154.2924
Monoisotopic Molecular Weight154.172150704
IUPAC Name(4E)-undec-4-ene
Traditional Name4-undecene, (E)-
CAS Registry Number693-62-9
SMILES
CCCCCC\C=C\CCC
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
InChI KeyJABYJIQOLGWMQW-VQHVLOKHSA-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-63.7 °CNot Available
Boiling Point193.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.080 (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 IDFDB003227
KNApSAcK IDNot Available
Chemspider ID4513469
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5358315
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1587531
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.. .