Hmdb loader

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

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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

$$$$
Download

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
Download

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
Download

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
Download

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

CCCCCC\C=C\CCC
Download

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+
Download
View in JSmolView Stereo Labels
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
PropertyValueSource
Water Solubility0.00089 g/LALOGPS
logP5.91ALOGPS
logP4.99ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.53 m³·mol⁻¹ChemAxon
Polarizability21.9 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]+140.38431661259
DarkChem[M-H]-139.34831661259
DeepCCS[M+H]+141.52530932474
DeepCCS[M-H]-138.15230932474
DeepCCS[M-2H]-175.4830932474
DeepCCS[M+Na]+150.83630932474
AllCCS[M+H]+142.932859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-147.332859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-151.832859911

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, 2022.8.5 minutes32390414
Predicted by Siyang on May 30, 202222.1809 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.49 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid43.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2606.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid776.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid300.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid561.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid503.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid991.8 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 Acid841.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)150.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1982.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid668.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1792.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid744.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid555.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate696.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA656.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4-UndeceneCCCCCC\C=C\CCC1137.3Standard polar33892256
(E)-4-UndeceneCCCCCC\C=C\CCC1086.3Standard non polar33892256
(E)-4-UndeceneCCCCCC\C=C\CCC1084.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Undecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a7l-9100000000-e30da0f16709384e91b92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Undecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Undecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 10V, Positive-QTOFsplash10-0a4i-1900000000-10dab38bf677434968fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 20V, Positive-QTOFsplash10-0a4i-7900000000-684769554477c54cb1c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 40V, Positive-QTOFsplash10-052f-9100000000-a20a92867785fc9bbdb02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 10V, Negative-QTOFsplash10-0udi-0900000000-8bb6c32feb027efa14d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 20V, Negative-QTOFsplash10-0udi-0900000000-617bb90ea271e870106f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 40V, Negative-QTOFsplash10-0udi-9600000000-c2eb0375b61cefed6f0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 10V, Negative-QTOFsplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 20V, Negative-QTOFsplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 40V, Negative-QTOFsplash10-0gba-9400000000-dbb133fdb78b9168b10b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 10V, Positive-QTOFsplash10-0a4u-9000000000-1f3b7025d009b5cb30622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 20V, Positive-QTOFsplash10-0536-9000000000-293e6634763f7d215c842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Undecene 40V, Positive-QTOFsplash10-052f-9000000000-cd99282db1065e534b732021-09-24Wishart LabView Spectrum
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.. .