Showing metabocard for Isobutyl decanoate (MMDBc0047714)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:17 UTC
Update Date2022-09-01 01:47:48 UTC
Metabolite IDMMDBc0047714
Metabolite Identification
Common NameIsobutyl decanoate
DescriptionIsobutyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be2188cf8>

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
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    2.0357   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   11.1941    0.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
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  4  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 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
Download

3D MOL for #<Metabolite:0x0000560be2188cf8>

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
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  5 26  1  0
  5 27  1  0
  6 28  1  0
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  7 30  1  0
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  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
Download

3D SDF for #<Metabolite:0x0000560be2188cf8>

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
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 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
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 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

$$$$
Download

3D-SDF for #<Metabolite:0x0000560be2188cf8>

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
Download

PDB for #<Metabolite:0x0000560be2188cf8>

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
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3D PDB for #<Metabolite:0x0000560be2188cf8>

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
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SMILES for #<Metabolite:0x0000560be2188cf8>

[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]
Download

INCHI for #<Metabolite:0x0000560be2188cf8>

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-14(15)16-12-13(2)3/h13H,4-12H2,1-3H3
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Synonyms
ValueSource
N-Capric acid isobutyl esterChEBI
N-Caprate isobutyl esterGenerator
Isobutyl decanoic acidGenerator
Molecular FormulaC14H28O2
Average Mass228.3709
Monoisotopic Mass228.20893014
IUPAC Name2-methylpropyl decanoate
Traditional Name2-methylpropyl decanoate
CAS Registry NumberNot 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 KeyAXTPGRJJIGEOOY-UHFFFAOYSA-N