Hmdb loader

Showing metabocard for Isobutyl 10-undecenoate (HMDB0032347)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:19 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032347
Secondary Accession Numbers
  • HMDB32347
Metabolite Identification
Common NameIsobutyl 10-undecenoate
DescriptionIsobutyl 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
Data?1563862252
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032347 (Isobutyl 10-undecenoate)


  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
Download

3D MOL for HMDB0032347 (Isobutyl 10-undecenoate)

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
Download

3D SDF for HMDB0032347 (Isobutyl 10-undecenoate)


  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

$$$$
Download

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

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
Download

PDB for HMDB0032347 (Isobutyl 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      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
Download

3D PDB for HMDB0032347 (Isobutyl 10-undecenoate)

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
Download

SMILES for HMDB0032347 (Isobutyl 10-undecenoate)

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

INCHI for HMDB0032347 (Isobutyl 10-undecenoate)

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
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Isobutyl 10-undecenoic acidGenerator
10-Undecenoic acid, 2-methylpropyl esterHMDB
Isobutyl undec-10-enoateHMDB
Isobutyl undecylenateHMDB
Chemical FormulaC15H28O2
Average Molecular Weight240.3816
Monoisotopic Molecular Weight240.20893014
IUPAC Name2-methylpropyl undec-10-enoate
Traditional Name2-methylpropyl undec-10-enoate
CAS Registry Number5421-27-2
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 KeyYXJSBTYPYXKWDB-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
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point264.00 to 266.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.18 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.825 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00063 g/LALOGPS
logP5.66ALOGPS
logP5.12ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity72.64 m³·mol⁻¹ChemAxon
Polarizability30.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.76131661259
DarkChem[M-H]-162.31131661259
DeepCCS[M+H]+164.59130932474
DeepCCS[M-H]-161.93730932474
DeepCCS[M-2H]-197.0630932474
DeepCCS[M+Na]+172.40930932474
AllCCS[M+H]+165.932859911
AllCCS[M+H-H2O]+162.732859911
AllCCS[M+NH4]+169.032859911
AllCCS[M+Na]+169.832859911
AllCCS[M-H]-165.632859911
AllCCS[M+Na-2H]-166.932859911
AllCCS[M+HCOO]-168.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyl 10-undecenoateCC(C)COC(=O)CCCCCCCCC=C1910.4Standard polar33892256
Isobutyl 10-undecenoateCC(C)COC(=O)CCCCCCCCC=C1588.1Standard non polar33892256
Isobutyl 10-undecenoateCC(C)COC(=O)CCCCCCCCC=C1646.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl 10-undecenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-9800000000-d8917ecae4099d6a9ac52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl 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 - Isobutyl 10-undecenoate 10V, Positive-QTOFsplash10-0a4l-9580000000-367c087ef230d07f0eee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Positive-QTOFsplash10-0a4i-9300000000-d7f8029ecf6dd685389d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Positive-QTOFsplash10-0a4i-9000000000-26fbbcc73dc3b06128d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Negative-QTOFsplash10-00kr-2790000000-5d310d60f255acf3f0542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Negative-QTOFsplash10-015i-3920000000-d554b8d9c5cd13129fd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Negative-QTOFsplash10-05to-9500000000-05c220bb8cec0d013e4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Positive-QTOFsplash10-0006-9760000000-63737d7788694b4c40112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Positive-QTOFsplash10-0a4i-9100000000-dbaed42acdf588a98f062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Positive-QTOFsplash10-0a4i-9000000000-234537ac5addf120b3922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 10V, Negative-QTOFsplash10-000i-0090000000-a26844b8ccfd4b47ab822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 20V, Negative-QTOFsplash10-014i-1910000000-15afcf15089635df3b732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl 10-undecenoate 40V, Negative-QTOFsplash10-06ds-7900000000-4769ae84e7a3760b48702021-09-23Wishart 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 IDFDB009643
KNApSAcK IDNot Available
Chemspider ID71774
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79457
PDB IDNot Available
ChEBI ID46643
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1448481
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.