Hmdb loader

Showing metabocard for Ethyl undecanoate (HMDB0029552)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:07 UTC
Update Date2022-03-07 02:52:12 UTC
HMDB IDHMDB0029552
Secondary Accession Numbers
  • HMDB29552
Metabolite Identification
Common NameEthyl undecanoate
DescriptionEthyl undecanoate 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 undecanoate.
Structure
Data?1582753435
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029552 (Ethyl undecanoate)


  Mrv0541 02241218102D          

 15 14  0  0  0  0            999 V2000
   -3.9181   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029552 (Ethyl undecanoate)

HMDB0029552
     RDKit          3D
Ethyl undecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.1106    0.2841   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.4414   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.1130    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0542   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4817    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.6440   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.1632    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.0987    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.7352    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.8118    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2739    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.5835   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    0.6415    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1370   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.0949   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -0.4590    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2317   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.6682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    2.3216   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.6308   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.9348    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.9990    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2616   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.8865   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.7528    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3764    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.3951   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.4654   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.9897   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.5782    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.7753   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.2164    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.2168    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.5625    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.0570    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.3139    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.7319   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.3569   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5223   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607    2.6294   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    2.8523    0.1923 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  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
  1 18  1  0
  2 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
 15 41  1  0
M  END
Download

3D SDF for HMDB0029552 (Ethyl undecanoate)


  Mrv0541 02241218102D          

 15 14  0  0  0  0            999 V2000
   -3.9181   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029552

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
IAFQYUQIAOWKSB-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.99439981795418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl undecanoate

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.536441463333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.59630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl undecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029552 (Ethyl undecanoate)

HMDB0029552
     RDKit          3D
Ethyl undecanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    6.1106    0.2841   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.4414   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    1.1130    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -0.0542   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.4817    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.6440   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.1632    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8745   -1.0987    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -1.7352    1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -0.8118    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -0.2739    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -0.5835   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654    0.6415    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.1370   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5514    2.0949   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013   -0.4590    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -0.2317   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1501    0.6682   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    2.3216   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    1.6308   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725    0.9348    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098    1.9990    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.2616   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9858   -0.8865   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.7528    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    0.3764    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -1.3951   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1674   -2.4654   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -2.9897   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.5782    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.7753   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -0.2164    1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.2168    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4105   -2.5625    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.0570    2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -1.3139    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6900    1.7319   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174    0.3569   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624    1.5223   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9607    2.6294   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620    2.8523    0.1923 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  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
  1 18  1  0
  2 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
 15 41  1  0
M  END
Download

PDB for HMDB0029552 (Ethyl undecanoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.314  -3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.314  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.928  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.696  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.310  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.692  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.078   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.310   1.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.310   3.079   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.696   0.769   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.082   1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.314   0.769   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
Download

3D PDB for HMDB0029552 (Ethyl undecanoate)

COMPND    HMDB0029552
HETATM    1  C1  UNL     1       6.111   0.284  -0.762  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.172   1.441  -0.639  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.979   1.113   0.255  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.268  -0.054  -0.383  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.054  -0.482   0.416  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.423  -1.644  -0.299  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.200  -2.163   0.400  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.875  -1.099   0.522  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.038  -1.735   1.234  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.184  -0.812   1.438  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.796  -0.274   0.221  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.419  -0.583  -0.936  1.00  0.00           O  
HETATM   13  O2  UNL     1      -4.865   0.642   0.263  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.427   1.137  -0.937  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.551   2.095  -0.516  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.001  -0.459   0.058  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.009  -0.232  -1.762  1.00  0.00           H  
HETATM   18  H3  UNL     1       7.150   0.668  -0.750  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.710   2.322  -0.287  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.740   1.631  -1.656  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.273   0.935   1.298  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.310   1.999   0.245  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.972   0.262  -1.399  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.986  -0.886  -0.448  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.296  -0.753   1.441  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.323   0.376   0.345  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.214  -1.395  -1.361  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.167  -2.465  -0.320  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.210  -2.990  -0.211  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.492  -2.578   1.367  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.186  -0.775  -0.479  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.489  -0.216   1.067  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.692  -2.217   2.178  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.411  -2.562   0.563  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.800   0.057   2.050  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.914  -1.314   2.110  1.00  0.00           H  
HETATM   37  H22 UNL     1      -4.690   1.732  -1.518  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.817   0.357  -1.593  1.00  0.00           H  
HETATM   39  H24 UNL     1      -7.362   1.522  -0.009  1.00  0.00           H  
HETATM   40  H25 UNL     1      -6.961   2.629  -1.399  1.00  0.00           H  
HETATM   41  H26 UNL     1      -6.162   2.852   0.192  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   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   39   40   41
END
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SMILES for HMDB0029552 (Ethyl undecanoate)

CCCCCCCCCCC(=O)OCC
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INCHI for HMDB0029552 (Ethyl undecanoate)

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl undecanoic acidGenerator
Ethyl hendecanoateHMDB
Ethyl N-undecanoateHMDB
Ethyl undecylateHMDB
FEMA 3492HMDB
N-Undecanoic acid ethyl esterHMDB
Undecanoic acid ethyl esterHMDB
Undecanoic acid, ethyl esterHMDB
Chemical FormulaC13H26O2
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
IUPAC Nameethyl undecanoate
Traditional Nameethyl undecanoate
CAS Registry Number627-90-7
SMILES
CCCCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChI KeyIAFQYUQIAOWKSB-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-15 °CNot Available
Boiling Point105.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility1.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.371 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP5.45ALOGPS
logP4.54ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.6 m³·mol⁻¹ChemAxon
Polarizability27.99 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]+154.33331661259
DarkChem[M-H]-153.13731661259
DeepCCS[M+H]+157.26630932474
DeepCCS[M-H]-153.64130932474
DeepCCS[M-2H]-191.30730932474
DeepCCS[M+Na]+166.78130932474
AllCCS[M+H]+158.332859911
AllCCS[M+H-H2O]+154.832859911
AllCCS[M+NH4]+161.532859911
AllCCS[M+Na]+162.532859911
AllCCS[M-H]-159.732859911
AllCCS[M+Na-2H]-161.032859911
AllCCS[M+HCOO]-162.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl undecanoateCCCCCCCCCCC(=O)OCC1722.4Standard polar33892256
Ethyl undecanoateCCCCCCCCCCC(=O)OCC1489.4Standard non polar33892256
Ethyl undecanoateCCCCCCCCCCC(=O)OCC1520.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl undecanoate EI-B (Non-derivatized)splash10-000l-9100000000-0c6e446855e040b6121c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl undecanoate EI-B (Non-derivatized)splash10-000l-9100000000-0c6e446855e040b6121c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl undecanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9800000000-ee6f34a9e95f69c0e8632016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl undecanoate 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 undecanoate 10V, Positive-QTOFsplash10-014i-1790000000-78121ada36c9adba94262016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 20V, Positive-QTOFsplash10-014j-5910000000-90fcba0d6a871f58365b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 40V, Positive-QTOFsplash10-052f-9100000000-2bbf03e73ea1d73477bf2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 10V, Negative-QTOFsplash10-03xr-2790000000-5614c9edd1508d275b312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 20V, Negative-QTOFsplash10-02ta-5930000000-7aa07adac71aaf44496c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 40V, Negative-QTOFsplash10-0007-9400000000-fa81823d54346689b93d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 10V, Positive-QTOFsplash10-014i-9420000000-7d9d9f9a8f7dda7b28992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 20V, Positive-QTOFsplash10-0a4l-9000000000-eae34b267bcf8bb580512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-1c78a2cdd935ceac423a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 10V, Negative-QTOFsplash10-014i-0930000000-114158a108dbba3e549d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 20V, Negative-QTOFsplash10-014i-1910000000-8d0139d17cb7a84e3ab82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl undecanoate 40V, Negative-QTOFsplash10-052f-9400000000-507abaf8030e6b6fde292021-09-23Wishart 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 IDFDB000701
KNApSAcK IDNot Available
Chemspider ID11822
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12327
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004131
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.