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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:19 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032347

Secondary Accession Numbers

HMDB32347

Metabolite Identification

Common Name

Isobutyl 10-undecenoate

Description

Isobutyl 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 Isobutyl 10-undecenoate.

Structure

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

HMDB0032347
     RDKit          3D
Isobutyl 10-undecenoate
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9968    0.2508   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.5410   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -1.3150   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.8438   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.5391   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    0.6199    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.2916    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.1844    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2131    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.6932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.7488    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    0.8977    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.2340   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.1816   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -0.7695   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.0816    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    0.0050   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    0.8296   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.3557   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.6250    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.4103   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.3166    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.5373   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.9369   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.8306   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    1.3300   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.6928    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.3782    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -0.0229   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.3571    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.5261    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.8783    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.9743    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    1.1952    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.7263   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.7376    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -1.9235    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.8441   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -1.6833   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    1.1788    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.2710    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.0402    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.6839   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.2601   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.8794   -1.6337 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
 15 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
 16 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 05061306282D          

 17 16  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
   14.7612    2.7474    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
    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
   14.7612    3.5724    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
  4  1  2  0  0  0  0
  5  4  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
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032347

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

> <INCHI_KEY>
YXJSBTYPYXKWDB-UHFFFAOYSA-N

> <FORMULA>
C15H28O2

> <MOLECULAR_WEIGHT>
240.3816

> <EXACT_MASS>
240.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.984929269852973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl undec-10-enoate

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.119948698333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033294936705037

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.636

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl undec-10-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032347
     RDKit          3D
Isobutyl 10-undecenoate
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9968    0.2508   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.5410   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -1.3150   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.8438   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.5391   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    0.6199    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.2916    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.1844    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2131    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.6932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.7488    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    0.8977    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.2340   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.1816   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -0.7695   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.0816    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    0.0050   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    0.8296   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.3557   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.6250    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.4103   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.3166    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.5373   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.9369   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.8306   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    1.3300   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.6928    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.3782    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -0.0229   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.3571    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.5261    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.8783    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.9743    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    1.1952    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.7263   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.7376    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -1.9235    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.8441   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -1.6833   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    1.1788    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.2710    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.0402    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.6839   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.2601   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.8794   -1.6337 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
 15 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
 16 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      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      27.554   5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.550   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      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.553   8.978   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      24.887   6.668   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    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                                                       
CONECT   12   11   15                                                       
CONECT   13   14   17                                                       
CONECT   14    2    3   13                                                  
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0032347
HETATM    1  C1  UNL     1       5.997   0.251  -1.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.626  -0.541  -0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.389  -1.315  -0.140  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.456  -0.844  -1.192  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.980   0.539  -0.939  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.256   0.620   0.389  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.085  -0.292   0.386  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.360  -0.184   1.709  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.109   1.213   1.926  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.063   1.693   0.839  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.214   0.749   0.873  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.024   0.898   1.815  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.440  -0.234  -0.018  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.412  -1.182  -0.172  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.808  -0.769  -0.454  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.498   0.082   0.553  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.780   0.005  -1.788  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.944   0.830  -1.015  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.437   0.356  -1.975  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.263  -0.625   0.774  1.00  0.00           H  
HETATM   21  H4  UNL     1       4.624  -2.410  -0.355  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.847  -1.317   0.850  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.579  -1.537  -1.276  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.916  -0.937  -2.229  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.265   0.831  -1.753  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.754   1.330  -0.895  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.961   1.693   0.581  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.914   0.378   1.256  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.375  -0.023  -0.409  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.397  -1.357   0.221  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.020  -0.526   2.518  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.514  -0.878   1.714  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.660   1.974   2.054  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.652   1.195   2.923  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.545   1.726  -0.132  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.392   2.738   1.035  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.472  -1.924   0.672  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.066  -1.844  -1.033  1.00  0.00           H  
HETATM   39  H22 UNL     1      -5.451  -1.683  -0.610  1.00  0.00           H  
HETATM   40  H23 UNL     1      -5.295   1.179   0.430  1.00  0.00           H  
HETATM   41  H24 UNL     1      -5.422  -0.271   1.601  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.619  -0.040   0.342  1.00  0.00           H  
HETATM   43  H26 UNL     1      -4.355  -0.684  -2.565  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.827   0.260  -2.046  1.00  0.00           H  
HETATM   45  H28 UNL     1      -4.146   0.879  -1.634  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   17   39
CONECT   16   40   41   42
CONECT   17   43   44   45
END

HMDB0032347
     RDKit          3D
Isobutyl 10-undecenoate
 45 44  0  0  0  0  0  0  0  0999 V2000
    5.9968    0.2508   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260   -0.5410   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -1.3150   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.8438   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    0.5391   -0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    0.6199    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -0.2916    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599   -0.1844    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095    1.2131    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    1.6932    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142    0.7488    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    0.8977    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.2340   -0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123   -1.1816   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -0.7695   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    0.0816    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7797    0.0050   -1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9437    0.8296   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.3557   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632   -0.6250    0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238   -2.4103   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.3166    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -1.5373   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.9369   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.8306   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7542    1.3300   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    1.6928    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    0.3782    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -0.0229   -0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.3571    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.5261    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.8783    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    1.9743    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525    1.1952    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.7263   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    2.7376    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4718   -1.9235    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.8441   -1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515   -1.6833   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947    1.1788    0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -0.2710    1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6193   -0.0402    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.6839   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8267    0.2601   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    0.8794   -1.6337 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
 15 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
 16 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
Isobutyl 10-undecenoic acid	Generator
10-Undecenoic acid, 2-methylpropyl ester	HMDB
Isobutyl undec-10-enoate	HMDB
Isobutyl undecylenate	HMDB

Chemical Formula

C₁₅H₂₈O₂

Average Molecular Weight

240.3816

Monoisotopic Molecular Weight

240.20893014

IUPAC Name

2-methylpropyl undec-10-enoate

Traditional Name

2-methylpropyl undec-10-enoate

CAS Registry Number

5421-27-2

SMILES

CC(C)COC(=O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C15H28O2/c1-4-5-6-7-8-9-10-11-12-15(16)17-13-14(2)3/h4,14H,1,5-13H2,2-3H3

InChI Key

YXJSBTYPYXKWDB-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032347)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032347)

Source

Endogenous

Endogenous (HMDB: HMDB0032347)

Animal

Animal (HMDB: HMDB0032347)

Exogenous

Food

Food (HMDB: HMDB0032347)

Exogenous (HMDB: HMDB0032347)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032347)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032347)

Lipid metabolism pathway (HMDB: HMDB0032347)

Cellular process

Cell signaling (HMDB: HMDB0032347)

Biochemical process

Lipid transport (HMDB: HMDB0032347)

Role

Biological role

Energy source (HMDB: HMDB0032347)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032347)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	264.00 to 266.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.825 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00063 g/L	ALOGPS
logP	5.66	ALOGPS
logP	5.12	ChemAxon
logS	-5.6	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	72.64 m³·mol⁻¹	ChemAxon
Polarizability	30.98 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]+	161.761	31661259
DarkChem	[M-H]-	162.311	31661259
DeepCCS	[M+H]+	164.591	30932474
DeepCCS	[M-H]-	161.937	30932474
DeepCCS	[M-2H]-	197.06	30932474
DeepCCS	[M+Na]+	172.409	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.8	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl 10-undecenoate	CC(C)COC(=O)CCCCCCCCC=C	1910.4	Standard polar	33892256
Isobutyl 10-undecenoate	CC(C)COC(=O)CCCCCCCCC=C	1588.1	Standard non polar	33892256
Isobutyl 10-undecenoate	CC(C)COC(=O)CCCCCCCCC=C	1646.8	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 - Isobutyl 10-undecenoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-9800000000-d8917ecae4099d6a9ac5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl 10-undecenoate 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 - Isobutyl 10-undecenoate 10V, Positive-QTOF	splash10-0a4l-9580000000-367c087ef230d07f0eee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Positive-QTOF	splash10-0a4i-9300000000-d7f8029ecf6dd685389d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Positive-QTOF	splash10-0a4i-9000000000-26fbbcc73dc3b06128d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Negative-QTOF	splash10-00kr-2790000000-5d310d60f255acf3f054	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Negative-QTOF	splash10-015i-3920000000-d554b8d9c5cd13129fd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Negative-QTOF	splash10-05to-9500000000-05c220bb8cec0d013e4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Positive-QTOF	splash10-0006-9760000000-63737d7788694b4c4011	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Positive-QTOF	splash10-0a4i-9100000000-dbaed42acdf588a98f06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Positive-QTOF	splash10-0a4i-9000000000-234537ac5addf120b392	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Negative-QTOF	splash10-000i-0090000000-a26844b8ccfd4b47ab82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Negative-QTOF	splash10-014i-1910000000-15afcf15089635df3b73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Negative-QTOF	splash10-06ds-7900000000-4769ae84e7a3760b4870	2021-09-23	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

FDB009643

KNApSAcK ID

Not Available

Chemspider ID

71774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79457

PDB ID

Not Available

ChEBI ID

46643

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1448481

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isobutyl 10-undecenoate (HMDB0032347)

MOL for HMDB0032347 (Isobutyl 10-undecenoate)

3D MOL for HMDB0032347 (Isobutyl 10-undecenoate)

3D SDF for HMDB0032347 (Isobutyl 10-undecenoate)

3D-SDF for HMDB0032347 (Isobutyl 10-undecenoate)

PDB for HMDB0032347 (Isobutyl 10-undecenoate)

3D PDB for HMDB0032347 (Isobutyl 10-undecenoate)

SMILES for HMDB0032347 (Isobutyl 10-undecenoate)

INCHI for HMDB0032347 (Isobutyl 10-undecenoate)

Structure for HMDB0032347 (Isobutyl 10-undecenoate)

3D Structure for HMDB0032347 (Isobutyl 10-undecenoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra