Showing metabocard for P-tert-Butylcyclohexanone (MMDBc0047740)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:28 UTC
Update Date2024-10-17 07:36:15 UTC
Metabolite IDMMDBc0047740
Metabolite Identification
Common NameP-tert-Butylcyclohexanone
Descriptionp-tert-Butylcyclohexanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. p-tert-Butylcyclohexanone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250ca85c0>

7392
  Mrv0541 12191221232D          

 29 29  0  0  0  0            999 V2000
    2.4751   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9250ca85c0>

HMDB0059869
     RDKit          3D
p-tert-Butylcyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6610    1.2521   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0836   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1768   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2965    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.1605    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.9540    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6264    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.0989    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.3982    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7985   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.1642   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    2.1764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0898   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9672   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.6617   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8561   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5714    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.2285    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.5074    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1156    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9096    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.0335    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0991    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.5850    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.9118   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7881   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9011   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6718   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9250ca85c0>

7392
  Mrv0541 12191221232D          

 29 29  0  0  0  0            999 V2000
    2.4751   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -1.3057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047740

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3

> <INCHI_KEY>
YKFKEYKJGVSEIX-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.700165352825927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-tert-butylcyclohexan-1-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.806848242333333

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.347358669408928

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.4207

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-tert-butylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9250ca85c0>

HMDB0059869
     RDKit          3D
p-tert-Butylcyclohexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.6610    1.2521   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    0.0836   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.1768   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.2965    1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112    0.1605    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.9540    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -0.6264    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.0989    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.3982    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7985   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219    0.1642   -1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    2.1764   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.3960   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681    1.0898   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9672   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.6617   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -1.8561   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5714    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.2285    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.5074    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    1.1156    0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968   -1.9096    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693   -1.0335    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.0991    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.5850    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481    0.9118   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7881   -0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2896   -0.9011   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    0.6718   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9250ca85c0>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 7392                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       4.620  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.620   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.954  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -2.310   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.447   1.247   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.960   0.897   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.346  -0.166   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       6.894  -0.166   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.280   0.897   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.346  -1.374   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.960  -2.437   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.280  -2.437   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.894  -1.374   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.575   3.850   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.620   4.805   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       3.665   3.850   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       6.160   1.355   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       7.115   2.310   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.160   3.265   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.080   3.265   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.125   2.310   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.080   1.355   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2    3    4    5   12                                             
CONECT    3    2    8    9   10                                             
CONECT    4    2    7   13   14                                             
CONECT    5    2    6   15   16                                             
CONECT    6    5   11   19   20                                             
CONECT    7    4   11   17   18                                             
CONECT    8    3   21   22   23                                             
CONECT    9    3   24   25   26                                             
CONECT   10    3   27   28   29                                             
CONECT   11    1    6    7                                                  
CONECT   12    2                                                            
CONECT   13    4                                                            
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27   10                                                            
CONECT   28   10                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END
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3D PDB for #<Metabolite:0x00007f9250ca85c0>

COMPND    HMDB0059869
HETATM    1  C1  UNL     1      -1.661   1.252  -1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.342   0.084  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.723  -1.177  -0.929  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.148   0.297   1.034  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.111   0.160   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.559  -0.954   1.039  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.960  -0.626   1.538  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.834  -0.099   0.491  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.026  -0.398   0.493  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.334   0.798  -0.591  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.022   0.164  -1.069  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.150   2.176  -0.778  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.766   1.396  -1.103  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.368   1.090  -2.174  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.539  -0.967  -1.673  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.891  -1.662  -1.466  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.197  -1.856  -0.172  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.161  -0.571   1.702  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.767   1.229   1.518  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.199   0.507   0.750  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.271   1.116   0.677  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.597  -1.910   0.476  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.069  -1.034   1.956  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.924   0.099   2.370  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.358  -1.585   1.959  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.048   0.912  -1.404  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.033   1.788  -0.166  1.00  0.00           H  
HETATM   28  H17 UNL     1       1.290  -0.901  -1.309  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.615   0.672  -1.940  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    5
CONECT    3   15   16   17
CONECT    4   18   19   20
CONECT    5    6   11   21
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9    9   10
CONECT   10   11   26   27
CONECT   11   28   29
END
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SMILES for #<Metabolite:0x00007f9250ca85c0>

[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]
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INCHI for #<Metabolite:0x00007f9250ca85c0>

InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
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SynonymsNot Available
Molecular FormulaC10H18O
Average Mass154.2493
Monoisotopic Mass154.135765198
IUPAC Name4-tert-butylcyclohexan-1-one
Traditional Name4-tert-butylcyclohexan-1-one
CAS Registry NumberNot Available
SMILES
[H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H]
InChI Identifier
InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3
InChI KeyYKFKEYKJGVSEIX-UHFFFAOYSA-N