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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-05-18 15:59:05 UTC

Update Date

2020-02-26 21:39:06 UTC

HMDB ID

HMDB0013820

Secondary Accession Numbers

HMDB13820

Metabolite Identification

Common Name

2-Methyl-2-phenyl-undecane

Description

2-Methyl-2-phenyl-undecane, also known as (1,1-dimethyldecyl)benzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-2-phenyl-undecane has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-methyl-2-phenyl-undecane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-phenyl-undecane.

Structure

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

9794112
  Mrv1652304062013022D          

 36 36  0  0  0  0            999 V2000
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END

HMDB0013820
     RDKit          3D
2-Methyl-2-phenyl-undecane
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7927    1.2003   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.5494   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.3919    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.7484    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.0078   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.7936   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1225    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -1.2933   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.2312    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.1439   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.3707    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.8268    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.7527    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.2316    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    0.3696   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    1.9172   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.6285   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -0.4408    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.0377    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.4113    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.2067    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.4505    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.5834    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.8674   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.5968   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.7055    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -2.0409    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.6889   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6743   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -2.1357   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.4289   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.4928   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.3989   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.2255    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.1346    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1755    2.0313 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
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

9794112
  Mrv1652304062013022D          

 36 36  0  0  0  0            999 V2000
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3002    1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    0.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    1.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    2.1673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    1.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    2.6566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013820

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3

> <INCHI_KEY>
CQMDBLRKZWOZIW-UHFFFAOYSA-N

> <FORMULA>
C14H22

> <MOLECULAR_WEIGHT>
190.3245

> <EXACT_MASS>
190.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
23.910269754198815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
4.994505633

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.949600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,4-trimethylpentan-2-yl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0013820
     RDKit          3D
2-Methyl-2-phenyl-undecane
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7927    1.2003   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.5494   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.3919    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.7484    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.0078   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.7936   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1225    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -1.2933   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.2312    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.1439   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.3707    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.8268    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.7527    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.2316    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    0.3696   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    1.9172   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.6285   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -0.4408    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.0377    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.4113    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.2067    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.4505    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.5834    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.8674   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.5968   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.7055    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -2.0409    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.6889   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6743   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -2.1357   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.4289   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.4928   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.3989   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.2255    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.1346    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1755    2.0313 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
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 9794112                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0       4.620   0.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954   2.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620  -1.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   0.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.287   3.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184   4.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724   1.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.286  -1.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954  -1.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286  -3.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -3.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620  -4.132   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       4.294   2.925   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.680   1.862   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.160  -0.467   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.115   0.488   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.160   1.443   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       3.080   1.443   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.125   0.488   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.080  -0.467   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.765   2.741   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       8.114   4.046   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.897   0.987   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.201   0.638   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.551   1.942   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.011   4.609   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.706   4.959   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.357   3.655   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.810   4.395   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.460  -1.344   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.781  -1.344   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.460  -3.839   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.781  -3.839   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.620  -5.087   0.000  0.00  0.00           H+0
CONECT    1    3    4    5    6                                             
CONECT    2    3    7    8    9                                             
CONECT    3    1    2   15   16                                             
CONECT    4    1   10   11                                                  
CONECT    5    1   17   18   19                                             
CONECT    6    1   20   21   22                                             
CONECT    7    2   23   24   31                                             
CONECT    8    2   28   29   30                                             
CONECT    9    2   25   26   27                                             
CONECT   10    4   12   32                                                  
CONECT   11    4   13   33                                                  
CONECT   12   10   14   34                                                  
CONECT   13   11   14   35                                                  
CONECT   14   12   13   36                                                  
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    7                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

COMPND    HMDB0013820
HETATM    1  C1  UNL     1      -2.793   1.200  -1.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.873   0.549  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.709  -0.392   0.577  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.531   1.748   0.688  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.791  -0.008  -0.997  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.336  -0.794  -0.550  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.041  -2.123   0.107  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.960  -1.293  -1.886  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.425  -0.231   0.240  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.721  -0.144  -0.268  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.791   0.371   0.432  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.562   0.827   1.712  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.311   0.753   2.240  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.255   0.232   1.518  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.145   0.370  -1.871  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.228   1.917  -1.861  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.657   1.629  -0.706  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.377  -0.441   1.658  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.765  -0.038   0.669  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.770  -1.411   0.151  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.569   2.207   0.470  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.709   1.450   1.740  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.281   2.583   0.545  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.363   0.867  -1.595  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.301  -0.597  -1.831  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.912  -2.706   0.164  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.434  -2.041   1.112  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.674  -2.689  -0.600  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.093  -1.674  -2.505  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.623  -2.136  -1.725  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.378  -0.429  -2.430  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.979  -0.493  -1.270  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.797   0.399  -0.021  1.00  0.00           H  
HETATM   34  H20 UNL     1       4.403   1.226   2.260  1.00  0.00           H  
HETATM   35  H21 UNL     1       2.186   1.135   3.244  1.00  0.00           H  
HETATM   36  H22 UNL     1       0.277   0.176   2.031  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    5
CONECT    3   18   19   20
CONECT    4   21   22   23
CONECT    5    6   24   25
CONECT    6    7    8    9
CONECT    7   26   27   28
CONECT    8   29   30   31
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   36
END

HMDB0013820
     RDKit          3D
2-Methyl-2-phenyl-undecane
 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.7927    1.2003   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.5494   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.3919    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    1.7484    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.0078   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.7936   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412   -2.1225    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -1.2933   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.2312    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208   -0.1439   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.3707    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623    0.8268    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.7527    2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.2316    1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    0.3696   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    1.9172   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.6285   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -0.4408    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.0377    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698   -1.4113    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5688    2.2067    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    1.4505    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    2.5834    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    0.8674   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.5968   -1.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -2.7055    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -2.0409    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -2.6889   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -1.6743   -2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -2.1357   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.4289   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.4928   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.3989   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026    1.2255    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1862    1.1346    3.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    0.1755    2.0313 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
  6  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1,1-Dimethyldecyl)benzene	HMDB
2-Methyl-2-phenylundecane	HMDB

Chemical Formula

C₁₄H₂₂

Average Molecular Weight

190.3245

Monoisotopic Molecular Weight

190.172150704

IUPAC Name

(2,4,4-trimethylpentan-2-yl)benzene

Traditional Name

(2,4,4-trimethylpentan-2-yl)benzene

CAS Registry Number

27854-40-6

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C14H22/c1-13(2,3)11-14(4,5)12-9-7-6-8-10-12/h6-10H,11H2,1-5H3

InChI Key

CQMDBLRKZWOZIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0013820)

Cellular substructure

Membrane (HMDB: HMDB0013820)

Source

Endogenous

Endogenous (HMDB: HMDB0013820)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0006 g/L	ALOGPS
logP	5.99	ALOGPS
logP	4.99	ChemAxon
logS	-5.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.95 m³·mol⁻¹	ChemAxon
Polarizability	23.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.484	31661259
DarkChem	[M-H]-	141.381	31661259
DeepCCS	[M+H]+	155.944	30932474
DeepCCS	[M-H]-	154.051	30932474
DeepCCS	[M-2H]-	187.825	30932474
DeepCCS	[M+Na]+	161.671	30932474
AllCCS	[M+H]+	141.4	32859911
AllCCS	[M+H-H2O]+	137.5	32859911
AllCCS	[M+NH4]+	144.9	32859911
AllCCS	[M+Na]+	145.9	32859911
AllCCS	[M-H]-	147.2	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-2-phenyl-undecane	[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	2240.0	Standard polar	33892256
2-Methyl-2-phenyl-undecane	[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	1340.6	Standard non polar	33892256
2-Methyl-2-phenyl-undecane	[H]C1=C([H])C([H])=C(C([H])=C1[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]	1247.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-2-phenyl-undecane GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-db8f8f010af79c43f4bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-2-phenyl-undecane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 10V, Positive-QTOF	splash10-0006-0900000000-b8b25b74e201f0636fc8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 20V, Positive-QTOF	splash10-0006-1900000000-f01694b003443e0b7bbc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 40V, Positive-QTOF	splash10-014i-6900000000-30578f17a94fd408d493	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 10V, Negative-QTOF	splash10-000i-0900000000-83ac90eaf3d62b52483e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 20V, Negative-QTOF	splash10-000i-0900000000-ddf560a4eabc7b8c42fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 40V, Negative-QTOF	splash10-00dr-3900000000-bfbf8d646af550adcec7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 10V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 20V, Negative-QTOF	splash10-000i-0900000000-bbd216d2830d6bc964d7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 40V, Negative-QTOF	splash10-009b-9700000000-79e6b937e50bc25dd5ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 10V, Positive-QTOF	splash10-06fu-9700000000-f65d8fa51daf78bd25fe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 20V, Positive-QTOF	splash10-0a4j-9100000000-a396eb5d9ee7720b61dc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-2-phenyl-undecane 40V, Positive-QTOF	splash10-00ou-9400000000-799b4f8972f30470ebde	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	Zhang, S., Liu, L...	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111654

KNApSAcK ID

Not Available

Chemspider ID

7969879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9794112

PDB ID

Not Available

ChEBI ID

89191

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Methyl-2-phenyl-undecane (HMDB0013820)

MOL for HMDB0013820 (2-Methyl-2-phenyl-undecane)

3D MOL for HMDB0013820 (2-Methyl-2-phenyl-undecane)

3D SDF for HMDB0013820 (2-Methyl-2-phenyl-undecane)

3D-SDF for HMDB0013820 (2-Methyl-2-phenyl-undecane)

PDB for HMDB0013820 (2-Methyl-2-phenyl-undecane)

3D PDB for HMDB0013820 (2-Methyl-2-phenyl-undecane)

SMILES for HMDB0013820 (2-Methyl-2-phenyl-undecane)

INCHI for HMDB0013820 (2-Methyl-2-phenyl-undecane)

Structure for HMDB0013820 (2-Methyl-2-phenyl-undecane)

3D Structure for HMDB0013820 (2-Methyl-2-phenyl-undecane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra