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Showing metabocard for Ethyl 10-undecenoate (HMDB0034286)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:30 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034286
Secondary Accession Numbers
  • HMDB34286
Metabolite Identification
Common NameEthyl 10-undecenoate
DescriptionEthyl 10-undecenoate 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 Ethyl 10-undecenoate.
Structure
Data?1563862540
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034286 (Ethyl 10-undecenoate)


  Mrv0541 05061307422D          

 15 14  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
   13.6342   -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
   12.9197   -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
    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
   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  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034286 (Ethyl 10-undecenoate)

HMDB0034286
     RDKit          3D
Ethyl 10-undecenoate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9339    0.9092   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    1.1705    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.5396    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.5245    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.0551    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    0.0613    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    0.8977   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    0.1496   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.4065   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.6682   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.0384    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.1941    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.8377    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.3989    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599   -0.4301   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568    0.6979   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -0.2325   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    2.0955    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.0017    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.2967    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.3976    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -0.2766   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.5764    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.7959    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    0.6346    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.4119    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.5286   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.6840    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.7970   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.7165   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.1614    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.9424   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.2516    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.3905   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.1231    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    1.3138    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -1.1556   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215   -0.9338    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.2747   -1.1304 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
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0034286 (Ethyl 10-undecenoate)


  Mrv0541 05061307422D          

 15 14  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
   13.6342   -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
   12.9197   -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
    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
   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  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 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034286

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3

> <INCHI_KEY>
FXNFFCMITPHEIT-UHFFFAOYSA-N

> <FORMULA>
C13H24O2

> <MOLECULAR_WEIGHT>
212.3285

> <EXACT_MASS>
212.177630012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.053284418827765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl undec-10-enoate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.232453477

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.03212333701774

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.6404

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034286 (Ethyl 10-undecenoate)

HMDB0034286
     RDKit          3D
Ethyl 10-undecenoate
 39 38  0  0  0  0  0  0  0  0999 V2000
   -5.9339    0.9092   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    1.1705    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1306    0.5396    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.5245    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.0551    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413    0.0613    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    0.8977   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    0.1496   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -0.4065   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.6682   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841    0.0384    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -1.1941    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.8377    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.3989    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599   -0.4301   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4568    0.6979   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332   -0.2325   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    2.0955    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    0.0017    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285    1.2967    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753   -1.3976    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -0.2766   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424   -1.5764    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.7959    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    0.6346    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -0.4119    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.5286   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.6840    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.7970   -2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.7165   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.1614    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.9424   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7424    1.2516    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277    1.3905   -1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -0.1231    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    1.3138    0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6567   -1.1556   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215   -0.9338    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    0.2747   -1.1304 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
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0034286 (Ethyl 10-undecenoate)

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      25.451  -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      24.117  -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      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   15  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   15                                                       
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   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15    4   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0034286 (Ethyl 10-undecenoate)

COMPND    HMDB0034286
HETATM    1  C1  UNL     1      -5.934   0.909  -0.897  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.284   1.171   0.156  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.131   0.540   0.838  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.449  -0.524   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.211  -1.055   0.720  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.241   0.061   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.880   0.898  -0.121  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.200   0.150  -1.228  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.129  -0.407  -0.763  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.072   0.668  -0.338  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.384   0.038   0.054  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.501  -1.194   0.075  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.443   0.838   0.384  1.00  0.00           O  
HETATM   14  C12 UNL     1       5.710   0.399   0.758  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.360  -0.430  -0.320  1.00  0.00           C  
HETATM   16  H1  UNL     1      -6.457   0.698  -1.745  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.233  -0.232  -1.164  1.00  0.00           H  
HETATM   18  H3  UNL     1      -5.629   2.096   0.714  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.557   0.002   1.741  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.428   1.297   1.245  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.175  -1.398   0.022  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.259  -0.277  -1.018  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.542  -1.576   1.634  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.697  -1.796   0.083  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.635   0.635   1.882  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.289  -0.412   1.421  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.722   1.529  -0.505  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.136   1.684   0.224  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.034   0.797  -2.122  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.828  -0.716  -1.586  1.00  0.00           H  
HETATM   31  H16 UNL     1       1.014  -1.161   0.039  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.647  -0.942  -1.617  1.00  0.00           H  
HETATM   33  H18 UNL     1       1.742   1.252   0.547  1.00  0.00           H  
HETATM   34  H19 UNL     1       2.328   1.390  -1.137  1.00  0.00           H  
HETATM   35  H20 UNL     1       5.717  -0.123   1.742  1.00  0.00           H  
HETATM   36  H21 UNL     1       6.353   1.314   0.928  1.00  0.00           H  
HETATM   37  H22 UNL     1       5.657  -1.156  -0.745  1.00  0.00           H  
HETATM   38  H23 UNL     1       7.222  -0.934   0.165  1.00  0.00           H  
HETATM   39  H24 UNL     1       6.670   0.275  -1.130  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   35   36
CONECT   15   37   38   39
END
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SMILES for HMDB0034286 (Ethyl 10-undecenoate)

CCOC(=O)CCCCCCCCC=C
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INCHI for HMDB0034286 (Ethyl 10-undecenoate)

InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 10-undecenoic acidGenerator
10-Undecenoic acid, ethyl esterHMDB
Ethyl 10-hendecenoateHMDB
Ethyl 10-undecylenateHMDB
Ethyl undec-10-enoateHMDB
Ethyl undecenoateHMDB
Ethyl undecylenateHMDB
FEMA 2461HMDB
Undecenoic acid, ethyl esterHMDB
Chemical FormulaC13H24O2
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
IUPAC Nameethyl undec-10-enoate
Traditional Nameethyl undec-10-enoate
CAS Registry Number692-86-4
SMILES
CCOC(=O)CCCCCCCCC=C
InChI Identifier
InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3H,1,4-12H2,2H3
InChI KeyFXNFFCMITPHEIT-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-38 °CNot Available
Boiling Point258.00 to 259.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.962 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.86ALOGPS
logP4.23ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.64 m³·mol⁻¹ChemAxon
Polarizability27.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.68331661259
DarkChem[M-H]-154.25331661259
DeepCCS[M+H]+157.05730932474
DeepCCS[M-H]-153.77130932474
DeepCCS[M-2H]-190.39630932474
DeepCCS[M+Na]+166.05830932474
AllCCS[M+H]+157.132859911
AllCCS[M+H-H2O]+153.632859911
AllCCS[M+NH4]+160.432859911
AllCCS[M+Na]+161.432859911
AllCCS[M-H]-158.132859911
AllCCS[M+Na-2H]-159.532859911
AllCCS[M+HCOO]-161.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 10-undecenoateCCOC(=O)CCCCCCCCC=C1768.6Standard polar33892256
Ethyl 10-undecenoateCCOC(=O)CCCCCCCCC=C1445.7Standard non polar33892256
Ethyl 10-undecenoateCCOC(=O)CCCCCCCCC=C1495.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 10-undecenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-9700000000-b7886f863b236a99da112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 10-undecenoate 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 - Ethyl 10-undecenoate 10V, Positive-QTOFsplash10-03di-1890000000-c7227ffc88736c1b31642016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 20V, Positive-QTOFsplash10-014j-6910000000-c099aab317f763505a5f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 40V, Positive-QTOFsplash10-05mo-9100000000-a469b20872aa06d1e9992016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 10V, Negative-QTOFsplash10-03xr-2790000000-480c8a7c8eae476bb1252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 20V, Negative-QTOFsplash10-02t9-5930000000-9864acb598b4aa74795e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 40V, Negative-QTOFsplash10-000g-9400000000-1ee2ffe80a63fe899a342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 10V, Negative-QTOFsplash10-03di-0390000000-4c0d0c011eccacf4d3072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 20V, Negative-QTOFsplash10-014i-1910000000-468f25a95dd1bdd1f2562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 40V, Negative-QTOFsplash10-014i-7900000000-59253294b6e5afb062a62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 10V, Positive-QTOFsplash10-03yj-9420000000-accb9b79543ab57a1ada2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 20V, Positive-QTOFsplash10-0api-9100000000-d00cb1c63e9631237dab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 10-undecenoate 40V, Positive-QTOFsplash10-0aou-9000000000-b093e03a383b5a194ded2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB012624
KNApSAcK IDNot Available
Chemspider ID12206
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12729
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004951
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.