MiMeDB: Showing metabocard for Isobutyl decanoate (MMDBc0047714)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:17 UTC

Update Date

2022-09-01 01:47:48 UTC

MiMeDB ID

MMDBc0047714

Metabolite Identification

Common Name

Isobutyl decanoate

Description

Isobutyl decanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isobutyl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

121738
  Mrv0541 12191221282D          

 44 43  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

121738
  Mrv0541 12191221282D          

 44 43  0  0  0  0            999 V2000
    8.7949    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9802   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372    0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8382   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -0.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1941    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    1.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047714

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
AXTPGRJJIGEOOY-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.67693561249603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl decanoate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.979368019666667

> <ALOGPS_LOGS>
-5.18

> <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>
67.9909

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 121738                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0      16.417   0.385   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.083  -1.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.749  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.416  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.085   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.083  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.751  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.418  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.085   1.925   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       9.135  -1.116   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.362  -1.116   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.029   1.116   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       7.801   1.116   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.696   1.116   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      10.469   1.116   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.468  -1.116   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       7.695  -1.116   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      11.802  -1.116   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      13.030  -1.116   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.361   1.116   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.134   1.116   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      14.363   1.116   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      13.136   1.116   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.800  -1.116   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.028  -1.116   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      18.258   0.862   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      17.137  -1.116   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      18.365  -1.116   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.557   1.212   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.603  -0.442   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      19.941  -1.212   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      21.245  -0.862   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      20.896   0.442   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      20.039   1.925   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      19.085   2.880   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      18.130   1.925   0.000  0.00  0.00           H+0
CONECT    1   12   13                                                       
CONECT    2   12                                                            
CONECT    3    4    5   17   18                                             
CONECT    4    3    6   19   20                                             
CONECT    5    3    7   21   22                                             
CONECT    6    4    8   23   24                                             
CONECT    7    5    9   25   26                                             
CONECT    8    6   10   27   28                                             
CONECT    9    7   12   29   30                                             
CONECT   10    8   14   31   32                                             
CONECT   11   13   15   16   33                                             
CONECT   12    1    2    9                                                  
CONECT   13    1   11   34   35                                             
CONECT   14   10   36   37   38                                             
CONECT   15   11   39   40   41                                             
CONECT   16   11   42   43   44                                             
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    4                                                            
CONECT   21    5                                                            
CONECT   22    5                                                            
CONECT   23    6                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0059865
HETATM    1  C1  UNL     1      -6.405  -1.081   0.401  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.896  -0.773   0.230  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.734   0.163  -0.933  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.349   0.542  -1.296  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.480   1.266  -0.377  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.077   0.713   0.923  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.374  -0.605   0.866  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.101  -0.621   0.072  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.939   0.316   0.587  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.190   0.254  -0.226  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.331  -0.501  -1.221  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.260   1.065   0.121  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.480   1.092  -0.567  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.183  -0.237  -0.581  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.446  -0.620   0.873  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.505  -0.111  -1.290  1.00  0.00           C  
HETATM   17  H1  UNL     1      -7.005  -0.204   0.153  1.00  0.00           H  
HETATM   18  H2  UNL     1      -6.660  -1.936  -0.229  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.587  -1.365   1.457  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.383  -1.720   0.053  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.622  -0.252   1.159  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.245  -0.383  -1.798  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.391   1.086  -0.778  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.467   1.229  -2.215  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.831  -0.345  -1.785  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.531   1.601  -0.925  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.962   2.283  -0.159  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.237   1.432   1.293  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.766   0.737   1.758  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.050  -1.448   0.596  1.00  0.00           H  
HETATM   31  H15 UNL     1      -1.070  -0.841   1.931  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.318  -1.654   0.167  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.297  -0.477  -1.023  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.215   0.134   1.638  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.564   1.365   0.437  1.00  0.00           H  
HETATM   36  H20 UNL     1       5.147   1.804  -0.002  1.00  0.00           H  
HETATM   37  H21 UNL     1       4.393   1.537  -1.584  1.00  0.00           H  
HETATM   38  H22 UNL     1       4.600  -1.026  -1.048  1.00  0.00           H  
HETATM   39  H23 UNL     1       4.535  -0.453   1.449  1.00  0.00           H  
HETATM   40  H24 UNL     1       6.286  -0.039   1.291  1.00  0.00           H  
HETATM   41  H25 UNL     1       5.715  -1.682   0.877  1.00  0.00           H  
HETATM   42  H26 UNL     1       7.176   0.626  -0.820  1.00  0.00           H  
HETATM   43  H27 UNL     1       6.952  -1.122  -1.333  1.00  0.00           H  
HETATM   44  H28 UNL     1       6.282   0.251  -2.335  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40   41
CONECT   16   42   43   44
END

HMDB0059865
     RDKit          3D
Isobutyl decanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
   -6.4049   -1.0808    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -0.7726    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7336    0.1632   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    0.5423   -1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.2662   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7126    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -0.6051    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.6210    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.3156    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901    0.2537   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.5009   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.0651    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0915   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2365   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455   -0.6199    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5052   -0.1106   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.2036    0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -1.9365   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5866   -1.3653    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.7204    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6220   -0.2520    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2452   -0.3827   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909    1.0859   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    1.2295   -2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.3452   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    1.6012   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    2.2827   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    1.4317    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    0.7367    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503   -1.4477    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.8407    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.6543    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -0.4766   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.1340    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    1.3651    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    1.8039   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3926    1.5367   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -1.0263   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -0.4530    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863   -0.0391    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.6817    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    0.6256   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -1.1218   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.2509   -2.3352 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

Synonyms

Value	Source
N-Capric acid isobutyl ester	ChEBI
N-Caprate isobutyl ester	Generator
Isobutyl decanoic acid	Generator

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

2-methylpropyl decanoate

Traditional Name

2-methylpropyl decanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3

InChI Key

AXTPGRJJIGEOOY-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

fatty acid ester (CHEBI:87570 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	5.48	ALOGPS
logP	4.98	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	67.99 m³·mol⁻¹	ChemAxon
Polarizability	29.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9200000000-04fe04dea265d31d9cd3	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0590000000-eef3d22fa45b4cd9dd49	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9200000000-e8404a98518ed8ad4134	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9200000000-04fe04dea265d31d9cd3	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-004i-0590000000-eef3d22fa45b4cd9dd49	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9200000000-e8404a98518ed8ad4134	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-9f83b0fb93529e842285	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9580000000-11855dbdec80014d27a3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9300000000-2e170a4875a11e49599a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-106e4a4ea6eb6d25713c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-2790000000-596ed61be0b1c691581d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fmi-3920000000-fea045321905e44b2062	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ki6-9500000000-5a784d6ed63e4366b36c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9470000000-316883daefbdd572a89a	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-13cc3bf19bbe347311f2	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-3d52e0a62c67cddf783f	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0590000000-72e0a34bd1df2c729286	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-1930000000-53c555b0794eed44783e	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-bdb612cc7464101a7b7f	2021-10-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121738

PDB ID

Not Available

ChEBI ID

87570

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isobutyl decanoate (MMDBc0047714)

MOL for #<Metabolite:0x000055b76e064278>

3D MOL for #<Metabolite:0x000055b76e064278>

3D SDF for #<Metabolite:0x000055b76e064278>

3D-SDF for #<Metabolite:0x000055b76e064278>

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3D PDB for #<Metabolite:0x000055b76e064278>

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INCHI for #<Metabolite:0x000055b76e064278>

Structure for #<Metabolite:0x000055b76e064278>

3D Structure for #<Metabolite:0x000055b76e064278>