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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:33:43 UTC

Update Date

2022-03-07 02:54:55 UTC

HMDB ID

HMDB0036424

Secondary Accession Numbers

HMDB36424

Metabolite Identification

Common Name

Allyl undecylenate

Description

Allyl 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 Allyl undecylenate.

Structure

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

HMDB0036424
     RDKit          3D
Allyl undecylenate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5192    2.2601    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9494    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.1382    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    1.0368   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4221   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.3512   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.5602   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.2634   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.3290   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.9488   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.0222    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -1.2543    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.1302   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.0577   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.5818    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.3876    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    2.8235    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.8259    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.4050    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.6185    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.4466   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.8369   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.6730    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.2174   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.2842   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.5797   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.3974   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.2697    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.3223   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -3.1632   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.5615   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.9300    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.4667   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.8566    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.2332   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    1.8753   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.5765   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.1219    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    1.7673    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.8437    1.9185 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  2  3
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END


  Mrv0541 05061309082D          

 16 15  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  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  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  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036424

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCCCCCC(=O)OCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3-4H,1-2,5-13H2

> <INCHI_KEY>
VJOZUTGJXVDWDJ-UHFFFAOYSA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.3392

> <EXACT_MASS>
224.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.164209164385642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl undec-10-enoate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.606895345666666

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043324098042545

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.05449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036424
     RDKit          3D
Allyl undecylenate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5192    2.2601    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9494    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.1382    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    1.0368   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4221   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.3512   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.5602   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.2634   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.3290   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.9488   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.0222    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -1.2543    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.1302   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.0577   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.5818    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.3876    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    2.8235    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.8259    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.4050    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.6185    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.4466   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.8369   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.6730    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.2174   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.2842   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.5797   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.3974   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.2697    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.3223   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -3.1632   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.5615   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.9300    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.4667   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.8566    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.2332   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    1.8753   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.5765   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.1219    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    1.7673    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.8437    1.9185 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  2  3
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  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      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.221   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.887   6.668   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   13                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13    4   16                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0036424
HETATM    1  C1  UNL     1      -4.519   2.260   1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.588   0.949   1.585  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.965   0.138   0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.371   1.037  -0.552  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.699   0.422  -1.706  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.458  -0.351  -1.551  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.396  -1.560  -0.717  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.019  -2.263  -0.833  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.029  -1.329  -0.350  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.422  -1.949  -0.432  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.464  -1.022   0.086  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.088  -1.254   1.145  1.00  0.00           O  
HETATM   13  O2  UNL     1       3.768   0.130  -0.595  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.749   1.058  -0.162  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.518   1.582   1.184  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.428   1.388   2.125  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.966   2.824   2.390  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.037   2.826   0.822  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.081   0.405   2.372  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.318  -0.618   0.885  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.824  -0.447  -0.008  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.107   1.837  -0.884  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.597   1.673   0.003  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.480  -0.217  -2.271  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.536   1.284  -2.461  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.060  -0.580  -2.592  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.667   0.397  -1.175  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.381  -1.270   0.390  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.159  -2.322  -0.846  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.106  -3.163  -0.185  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.105  -2.562  -1.895  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.841  -0.930   0.662  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.088  -0.467  -1.085  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.452  -2.857   0.201  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.662  -2.233  -1.473  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.739   1.875  -0.942  1.00  0.00           H  
HETATM   37  H21 UNL     1       5.739   0.576  -0.297  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.620   2.122   1.422  1.00  0.00           H  
HETATM   39  H23 UNL     1       5.275   1.767   3.128  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.349   0.844   1.918  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   36   37
CONECT   15   16   16   38
CONECT   16   39   40
END

HMDB0036424
     RDKit          3D
Allyl undecylenate
 40 39  0  0  0  0  0  0  0  0999 V2000
   -4.5192    2.2601    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5883    0.9494    1.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    0.1382    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    1.0368   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.4221   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -0.3512   -1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.5602   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.2634   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.3290   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -1.9488   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.0222    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -1.2543    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    0.1302   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.0577   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    1.5818    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    1.3876    2.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    2.8235    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372    2.8259    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    0.4050    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -0.6185    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243   -0.4466   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1070    1.8369   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.6730    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4799   -0.2174   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.2842   -2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -0.5797   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.3974   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -1.2697    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -2.3223   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -3.1632   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.5615   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -0.9300    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876   -0.4667   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -2.8566    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -2.2332   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389    1.8753   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.5765   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    2.1219    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    1.7673    3.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.8437    1.9185 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  2  3
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Allyl undecylenic acid	Generator
10-Undecenoic acid, 2-propen-1-yl ester	HMDB
10-Undecenoic acid, 2-propenyl ester	HMDB
10-Undecenoic acid, allyl ester	HMDB
10-Undecenoic acid, allyl ester (8ci)	HMDB
2-Propenyl 10-undecenoate	HMDB
Allyl 10-undecenoate	HMDB
Allyl undec-10-enoate	HMDB
Allyl 10-undecenotic acid	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Molecular Weight

224.3392

Monoisotopic Molecular Weight

224.177630012

IUPAC Name

prop-2-en-1-yl undec-10-enoate

Traditional Name

prop-2-en-1-yl undec-10-enoate

CAS Registry Number

7493-76-7

SMILES

C=CCCCCCCCCC(=O)OCC=C

InChI Identifier

InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3-4H,1-2,5-13H2

InChI Key

VJOZUTGJXVDWDJ-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

Cytoplasm (HMDB: HMDB0036424)
Cell membrane (HMDB: HMDB0036424)

Biofluid or Excreta

Urine (HMDB: HMDB0036424)

Cellular substructure

Extracellular (HMDB: HMDB0036424)
Membrane (HMDB: HMDB0036424)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036424)

Source

Endogenous

Endogenous (HMDB: HMDB0036424)

Animal

Animal (HMDB: HMDB0036424)

Exogenous

Food

Food (HMDB: HMDB0036424)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036424)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036424)

Cellular process

Cell signaling (HMDB: HMDB0036424)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036424)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036424)

Nutrient

Nutrient (HMDB: HMDB0036424)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036424)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036424)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	180.00 °C. @ 30.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.65 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.267 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.61	ChemAxon
logS	-5.2	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	12	ChemAxon
Refractivity	68.05 m³·mol⁻¹	ChemAxon
Polarizability	28.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	156.636	31661259
DarkChem	[M-H]-	157.211	31661259
DeepCCS	[M+H]+	157.516	30932474
DeepCCS	[M-H]-	153.719	30932474
DeepCCS	[M-2H]-	191.399	30932474
DeepCCS	[M+Na]+	166.978	30932474
AllCCS	[M+H]+	160.3	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	163.5	32859911
AllCCS	[M+Na]+	164.4	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	161.4	32859911
AllCCS	[M+HCOO]-	162.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allyl undecylenate	C=CCCCCCCCCC(=O)OCC=C	1923.7	Standard polar	33892256
Allyl undecylenate	C=CCCCCCCCCC(=O)OCC=C	1499.7	Standard non polar	33892256
Allyl undecylenate	C=CCCCCCCCCC(=O)OCC=C	1580.5	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 - Allyl undecylenate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9500000000-4e122df6c50610ae913a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allyl 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 - Allyl undecylenate 10V, Positive-QTOF	splash10-004i-1690000000-43991dccada3ee99da63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Positive-QTOF	splash10-0693-9820000000-9bcea53aa5401d2042bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Positive-QTOF	splash10-0006-9100000000-d88f0c1967b7761daa04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Negative-QTOF	splash10-00xr-1980000000-708c38315d05eff72fd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Negative-QTOF	splash10-00lr-2910000000-0c954d1138bfe10abc1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Negative-QTOF	splash10-05n3-9600000000-96be237df4a2c2d013a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Positive-QTOF	splash10-00ps-9410000000-4597dd1f010613c496c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Positive-QTOF	splash10-0a4l-9200000000-adbd9c5ecdf06f16ddf8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Positive-QTOF	splash10-052f-9000000000-4288d88747f25ecdb4be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 10V, Negative-QTOF	splash10-00di-0490000000-8fec445624cab05c961f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 20V, Negative-QTOF	splash10-00di-4970000000-f017de6f0c5525eb5d54	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allyl undecylenate 40V, Negative-QTOF	splash10-0059-3900000000-303e79504ad51c5b0126	2021-09-24	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

FDB015309

KNApSAcK ID

Not Available

Chemspider ID

55340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61412

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003051

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 Allyl undecylenate (HMDB0036424)

MOL for HMDB0036424 (Allyl undecylenate)

3D MOL for HMDB0036424 (Allyl undecylenate)

3D SDF for HMDB0036424 (Allyl undecylenate)

3D-SDF for HMDB0036424 (Allyl undecylenate)

PDB for HMDB0036424 (Allyl undecylenate)

3D PDB for HMDB0036424 (Allyl undecylenate)

SMILES for HMDB0036424 (Allyl undecylenate)

INCHI for HMDB0036424 (Allyl undecylenate)

Structure for HMDB0036424 (Allyl undecylenate)

3D Structure for HMDB0036424 (Allyl undecylenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra