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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:33:51 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036426

Secondary Accession Numbers

HMDB36426

Metabolite Identification

Common Name

Butyl undecylenate

Description

Butyl undecylenate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Butyl undecylenate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036426
     RDKit          3D
Butyl undecylenate
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.0364   -0.7789   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -0.3807   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.8944    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.9007   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.5633   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.2566    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.9177    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -0.2821   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.5386   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.7827    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.0498   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.0694   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.2892    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.5565    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410   -0.4275    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -0.8861    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.1715   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.2266   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.8061   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1183    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.3727    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.7423    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.8333    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.1902   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.5113   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.8051   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.3611    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    2.0700    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.7951   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.6632    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.1933   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.2302   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.4910   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.2636   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1405    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.6288    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.6692    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.5052    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.2675   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    0.4830    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -1.1615    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -1.8132   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    0.9072   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -0.3206   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.6303    0.2307 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END


  Mrv0541 05061309082D          

 17 16  0  0  0  0            999 V2000
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036426

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3

> <INCHI_KEY>
GRAORJFMGCQWRN-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.27386108572087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl undec-10-enoate

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.1995445369999995

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727556391794

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.76539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036426
     RDKit          3D
Butyl undecylenate
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.0364   -0.7789   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -0.3807   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.8944    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.9007   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.5633   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.2566    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.9177    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -0.2821   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.5386   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.7827    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.0498   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.0694   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.2892    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.5565    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410   -0.4275    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -0.8861    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.1715   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.2266   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.8061   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1183    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.3727    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.7423    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.8333    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.1902   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.5113   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.8051   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.3611    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    2.0700    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.7951   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.6632    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.1933   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.2302   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.4910   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.2636   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1405    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.6288    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.6692    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.5052    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.2675   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    0.4830    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -1.1615    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -1.8132   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    0.9072   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -0.3206   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.6303    0.2307 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

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       8.113  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.118  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.784  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.783  -4.565   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   14                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15                                                       
CONECT   14    6   17                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0036426
HETATM    1  C1  UNL     1       6.036  -0.779  -1.236  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.242  -0.381  -0.006  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.932   0.894   0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.173   1.901  -0.136  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.794   1.563  -0.558  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.871   1.257   0.601  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.468   0.918   0.192  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.337  -0.282  -0.689  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.102  -0.539  -1.048  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.929  -0.783   0.166  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.358  -1.050  -0.161  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.820  -1.069  -1.312  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.207  -1.289   0.912  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.570  -1.556   0.795  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.341  -0.428   0.123  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.797  -0.886   0.080  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.665   0.172  -0.575  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.587  -0.227  -2.043  1.00  0.00           H  
HETATM   19  H2  UNL     1       6.354  -1.806  -1.505  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.727  -1.118   0.674  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.932   1.373   0.872  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.493   0.742   1.661  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.139   2.833   0.477  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.743   2.190  -1.047  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.363   2.511  -1.010  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.663   0.805  -1.310  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.266   0.361   1.158  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.828   2.070   1.330  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.934   1.795  -0.209  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.939   0.663   1.160  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.725  -1.193  -0.145  1.00  0.00           H  
HETATM   32  H15 UNL     1       1.972  -0.230  -1.604  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.110  -1.491  -1.647  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.489   0.264  -1.696  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.968   0.140   0.816  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.555  -1.629   0.755  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.975  -1.669   1.832  1.00  0.00           H  
HETATM   38  H21 UNL     1      -4.766  -2.505   0.281  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.976  -0.268  -0.899  1.00  0.00           H  
HETATM   40  H23 UNL     1      -5.319   0.483   0.733  1.00  0.00           H  
HETATM   41  H24 UNL     1      -7.142  -1.162   1.081  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.799  -1.813  -0.556  1.00  0.00           H  
HETATM   43  H26 UNL     1      -6.996   0.907  -1.052  1.00  0.00           H  
HETATM   44  H27 UNL     1      -8.357  -0.321  -1.283  1.00  0.00           H  
HETATM   45  H28 UNL     1      -8.279   0.630   0.231  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   43   44   45
END

HMDB0036426
     RDKit          3D
Butyl undecylenate
 45 44  0  0  0  0  0  0  0  0999 V2000
    6.0364   -0.7789   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -0.3807   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    0.8944    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    1.9007   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.5633   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709    1.2566    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.9177    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -0.2821   -0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.5386   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291   -0.7827    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583   -1.0498   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -1.0694   -1.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -1.2892    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5703   -1.5565    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410   -0.4275    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7971   -0.8861    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6646    0.1715   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873   -0.2266   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.8061   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.1183    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322    1.3727    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.7423    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    2.8333    0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.1902   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.5113   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.8051   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    0.3611    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    2.0700    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338    1.7951   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.6632    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -1.1933   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.2302   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.4910   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.2636   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    0.1405    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -1.6288    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -1.6692    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7665   -2.5052    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9763   -0.2675   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    0.4830    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -1.1615    1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7993   -1.8132   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9961    0.9072   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3574   -0.3206   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2785    0.6303    0.2307 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
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl undecylenic acid	Generator
10-Undecenoic acid, butyl ester	HMDB
Butyl 10-undecenoate	HMDB
Butyl 10-undecylenate	HMDB
FEMA 2216	HMDB
N-Butyl 10-undecenoate	HMDB
N-Butyl undecylenate	HMDB
Butyl 10-undecenoic acid	Generator

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

IUPAC Name

butyl undec-10-enoate

Traditional Name

butyl undec-10-enoate

CAS Registry Number

109-42-2

SMILES

CCCCOC(=O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C15H28O2/c1-3-5-7-8-9-10-11-12-13-15(16)17-14-6-4-2/h3H,1,4-14H2,2H3

InChI Key

GRAORJFMGCQWRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	249.00 to 254.00 °C. @ 756.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.981 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0005 g/L	ALOGPS
logP	5.71	ALOGPS
logP	5.2	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	72.77 m³·mol⁻¹	ChemAxon
Polarizability	31.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.316	31661259
DarkChem	[M-H]-	159.388	31661259
DeepCCS	[M+H]+	168.477	30932474
DeepCCS	[M-H]-	164.662	30932474
DeepCCS	[M-2H]-	201.641	30932474
DeepCCS	[M+Na]+	177.429	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	163.2	32859911
AllCCS	[M+NH4]+	169.4	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	167.1	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl undecylenate	CCCCOC(=O)CCCCCCCCC=C	1984.2	Standard polar	33892256
Butyl undecylenate	CCCCOC(=O)CCCCCCCCC=C	1622.7	Standard non polar	33892256
Butyl undecylenate	CCCCOC(=O)CCCCCCCCC=C	1683.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl undecylenate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a71-8900000000-e5c5bace40a00b82585c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl undecylenate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Positive-QTOF	splash10-0006-1490000000-d34773ce2ef4f359a0ae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Positive-QTOF	splash10-0693-7920000000-205f8500d330842ec6b6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Positive-QTOF	splash10-0a4l-9100000000-726a0400553bd0a6b571	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Negative-QTOF	splash10-00kr-1890000000-cc9dd2d450f227811121	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Negative-QTOF	splash10-00m0-2910000000-06ecb5b89dffc83e7900	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Negative-QTOF	splash10-0ap3-9700000000-dd3eb5f45404f63e86f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Negative-QTOF	splash10-000i-0190000000-78ac31604eaa7d0544d5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Negative-QTOF	splash10-00kr-1960000000-51f2603eb36505a26c85	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Negative-QTOF	splash10-066r-5900000000-53af88ad5a5d5fbe34c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 10V, Positive-QTOF	splash10-0006-9870000000-25aa2065b0a74f2f12f9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 20V, Positive-QTOF	splash10-0a4i-9100000000-881127c36f1e9e28e291	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl undecylenate 40V, Positive-QTOF	splash10-0a4i-9000000000-992fcb897a065882ff89	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015313

KNApSAcK ID

C00015223

Chemspider ID

54986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61027

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002261

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Butyl undecylenate (HMDB0036426)

MOL for HMDB0036426 (Butyl undecylenate)

3D MOL for HMDB0036426 (Butyl undecylenate)

3D SDF for HMDB0036426 (Butyl undecylenate)

3D-SDF for HMDB0036426 (Butyl undecylenate)

PDB for HMDB0036426 (Butyl undecylenate)

3D PDB for HMDB0036426 (Butyl undecylenate)

SMILES for HMDB0036426 (Butyl undecylenate)

INCHI for HMDB0036426 (Butyl undecylenate)

Structure for HMDB0036426 (Butyl undecylenate)

3D Structure for HMDB0036426 (Butyl undecylenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra