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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:13 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037711

Secondary Accession Numbers

HMDB37711

Metabolite Identification

Common Name

4-Methylphenyl dodecanoate

Description

4-Methylphenyl dodecanoate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Methylphenyl dodecanoate is a sweet, floral, and nutty tasting compound. Based on a literature review very few articles have been published on 4-Methylphenyl dodecanoate.

Structure

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

HMDB0037711
     RDKit          3D
4-Methylphenyl dodecanoate
 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4678    0.6348    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    0.7820    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -0.5786    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.4715    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.0750   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -0.7680   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.3844   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.5529   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.6537    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.4994   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.6708    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.8278    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    1.7435    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.0282   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.1231   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.8887   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    0.9723   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    0.2918   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838    0.3584   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1971   -0.4905    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.5525    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    0.0161   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    1.6055    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.1695    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3372    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.3699    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0897    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.5718    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.7360   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.4602    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -0.2215   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -1.9105   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -1.7033   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.6988   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    1.3702   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.3817    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.7853   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    1.4747    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5319   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -0.9159    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.4049   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.4500    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.4810    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.6203    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    1.4190   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5495    1.5698   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7089   -0.4952    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.3068    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6060    0.3486   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.0118    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.1672    1.4194 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061309582D          

 21 21  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037711

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

> <INCHI_KEY>
GRSHNQARIXQRDQ-UHFFFAOYSA-N

> <FORMULA>
C19H30O2

> <MOLECULAR_WEIGHT>
290.4403

> <EXACT_MASS>
290.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93373193064581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylphenyl dodecanoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.795582011666669

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180090576638072

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
88.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylphenyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037711
     RDKit          3D
4-Methylphenyl dodecanoate
 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4678    0.6348    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    0.7820    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -0.5786    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.4715    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.0750   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -0.7680   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.3844   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.5529   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.6537    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.4994   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.6708    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.8278    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    1.7435    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.0282   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.1231   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.8887   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    0.9723   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    0.2918   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838    0.3584   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1971   -0.4905    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.5525    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    0.0161   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    1.6055    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.1695    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3372    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.3699    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0897    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.5718    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.7360   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.4602    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -0.2215   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -1.9105   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -1.7033   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.6988   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    1.3702   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.3817    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.7853   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    1.4747    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5319   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -0.9159    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.4049   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.4500    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.4810    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.6203    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    1.4190   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5495    1.5698   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7089   -0.4952    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.3068    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6060    0.3486   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.0118    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.1672    1.4194 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.009  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.675  -0.770   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   19                                                       
CONECT   13   15   17                                                       
CONECT   14   16   17                                                       
CONECT   15   13   18                                                       
CONECT   16   14   18                                                       
CONECT   17    2   13   14                                                  
CONECT   18   15   16   21                                                  
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0037711
HETATM    1  C1  UNL     1       7.468   0.635   0.620  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.040   0.782   1.110  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.447  -0.579   1.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.392  -1.471   0.195  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.705  -1.075  -1.029  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.258  -0.768  -1.013  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.775   0.384  -0.228  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.262   0.553  -0.403  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.535  -0.654   0.066  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.971  -0.499  -0.070  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.410   0.671   0.756  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.904   0.828   0.632  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.516   1.743   1.234  1.00  0.00           O  
HETATM   14  O2  UNL     1      -3.666  -0.028  -0.151  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.054   0.123  -0.262  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.645   0.889  -1.214  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.020   0.972  -1.239  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.799   0.292  -0.315  1.00  0.00           C  
HETATM   19  C17 UNL     1      -9.284   0.358  -0.311  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.197  -0.491   0.658  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.828  -0.552   0.656  1.00  0.00           C  
HETATM   22  H1  UNL     1       7.493   0.016  -0.281  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.923   1.606   0.405  1.00  0.00           H  
HETATM   24  H3  UNL     1       8.057   0.169   1.451  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.080   1.337   2.056  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.485   1.370   0.379  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.224  -1.090   2.071  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.549  -0.572   1.976  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.462  -1.736  -0.073  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.974  -2.460   0.575  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.296  -0.221  -1.503  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.893  -1.910  -1.797  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.696  -1.703  -0.662  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.900  -0.699  -2.092  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.196   1.370  -0.609  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.973   0.382   0.835  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.072   0.785  -1.484  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.019   1.475   0.146  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.773  -1.532  -0.603  1.00  0.00           H  
HETATM   40  H19 UNL     1       0.783  -0.916   1.098  1.00  0.00           H  
HETATM   41  H20 UNL     1      -1.234  -0.405  -1.134  1.00  0.00           H  
HETATM   42  H21 UNL     1      -1.412  -1.450   0.287  1.00  0.00           H  
HETATM   43  H22 UNL     1      -1.139   0.481   1.810  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.970   1.620   0.455  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.035   1.419  -1.935  1.00  0.00           H  
HETATM   46  H25 UNL     1      -7.549   1.570  -1.978  1.00  0.00           H  
HETATM   47  H26 UNL     1      -9.709  -0.495   0.216  1.00  0.00           H  
HETATM   48  H27 UNL     1      -9.634   1.307   0.141  1.00  0.00           H  
HETATM   49  H28 UNL     1      -9.606   0.349  -1.389  1.00  0.00           H  
HETATM   50  H29 UNL     1      -7.802  -1.012   1.367  1.00  0.00           H  
HETATM   51  H30 UNL     1      -5.345  -1.167   1.419  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   20
CONECT   19   47   48   49
CONECT   20   21   21   50
CONECT   21   51
END

HMDB0037711
     RDKit          3D
4-Methylphenyl dodecanoate
 51 51  0  0  0  0  0  0  0  0999 V2000
    7.4678    0.6348    0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    0.7820    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466   -0.5786    1.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.4715    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7046   -1.0750   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -0.7680   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    0.3844   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2625    0.5529   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.6537    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -0.4994   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.6708    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    0.8278    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    1.7435    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -0.0282   -0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0540    0.1231   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.8887   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0204    0.9723   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7990    0.2918   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2838    0.3584   -0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1971   -0.4905    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.5525    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    0.0161   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9228    1.6055    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.1695    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3372    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.3699    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -1.0897    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.5718    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -1.7360   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742   -2.4602    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -0.2215   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928   -1.9105   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -1.7033   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.6988   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    1.3702   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.3817    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.7853   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    1.4747    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -1.5319   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -0.9159    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.4049   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -1.4500    0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    0.4810    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.6203    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    1.4190   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5495    1.5698   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7089   -0.4952    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6339    1.3068    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6060    0.3486   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8018   -1.0118    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -1.1672    1.4194 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 15  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methylphenyl dodecanoic acid	Generator
Dodecanoic acid, 4-methylphenyl ester	HMDB
FEMA 3076	HMDB
Lauric acid, P-tolyl ester	HMDB
P-Cresyl dodecanoate	HMDB
P-Cresyl laurate	HMDB
P-Methylphenyl dodecanoate	HMDB
P-Tolyl dodecanoate	HMDB
P-Tolyl laurate	HMDB

Chemical Formula

C₁₉H₃₀O₂

Average Molecular Weight

290.4403

Monoisotopic Molecular Weight

290.224580204

IUPAC Name

4-methylphenyl dodecanoate

Traditional Name

4-methylphenyl dodecanoate

CAS Registry Number

10024-57-4

SMILES

CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-19(20)21-18-15-13-17(2)14-16-18/h13-16H,3-12H2,1-2H3

InChI Key

GRSHNQARIXQRDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0037711)
Cell membrane (HMDB: HMDB0037711)

Source

Exogenous

Exogenous (HMDB: HMDB0037711)

Food

Food (HMDB: HMDB0037711)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037711)

Biological role

Nutrient (HMDB: HMDB0037711)

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	7.8e-05 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.8	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.2	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	12	ChemAxon
Refractivity	88.27 m³·mol⁻¹	ChemAxon
Polarizability	36.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.176	31661259
DarkChem	[M-H]-	177.28	31661259
DeepCCS	[M+H]+	179.844	30932474
DeepCCS	[M-H]-	177.486	30932474
DeepCCS	[M-2H]-	210.374	30932474
DeepCCS	[M+Na]+	186.049	30932474
AllCCS	[M+H]+	177.4	32859911
AllCCS	[M+H-H2O]+	174.4	32859911
AllCCS	[M+NH4]+	180.2	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	179.3	32859911
AllCCS	[M+HCOO]-	180.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.12 minutes	32390414
Predicted by Siyang on May 30, 2022	25.7248 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3104.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	836.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	316.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	480.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1133.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1052.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	111.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2367.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	738.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2105.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	833.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	736.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	615.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylphenyl dodecanoate	CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1	2659.0	Standard polar	33892256
4-Methylphenyl dodecanoate	CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1	2125.6	Standard non polar	33892256
4-Methylphenyl dodecanoate	CCCCCCCCCCCC(=O)OC1=CC=C(C)C=C1	2194.3	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 - 4-Methylphenyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-62a643d2c3c19b18d1ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylphenyl dodecanoate 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 - 4-Methylphenyl dodecanoate 10V, Positive-QTOF	splash10-0006-0790000000-972f4ebb8306a67a5898	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 20V, Positive-QTOF	splash10-0a4i-3910000000-8715dd5b65df55f93cdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 40V, Positive-QTOF	splash10-0a4l-9400000000-6cc284e50c06c794be6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 10V, Negative-QTOF	splash10-000i-0590000000-3e1a531a4eabdf108865	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 20V, Negative-QTOF	splash10-0a4i-0930000000-e0f84b4037f1a8e47ff4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 40V, Negative-QTOF	splash10-0a4i-6900000000-96502ae7107e774041a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 10V, Negative-QTOF	splash10-000i-0190000000-22f0a1f38723ebdafd43	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 20V, Negative-QTOF	splash10-052r-1960000000-2e8c4a47f01c1362a036	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 40V, Negative-QTOF	splash10-0a4i-3900000000-0a4f34ef645d37b0499a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 10V, Positive-QTOF	splash10-0006-2390000000-227cc8797a3252be285b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 20V, Positive-QTOF	splash10-0a5c-9510000000-60199ff5767f7395e47a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylphenyl dodecanoate 40V, Positive-QTOF	splash10-0006-9000000000-13c2854f098c4b42ba7f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB016839

KNApSAcK ID

Not Available

Chemspider ID

55358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61434

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Methylphenyl dodecanoate (HMDB0037711)

MOL for HMDB0037711 (4-Methylphenyl dodecanoate)

3D MOL for HMDB0037711 (4-Methylphenyl dodecanoate)

3D SDF for HMDB0037711 (4-Methylphenyl dodecanoate)

3D-SDF for HMDB0037711 (4-Methylphenyl dodecanoate)

PDB for HMDB0037711 (4-Methylphenyl dodecanoate)

3D PDB for HMDB0037711 (4-Methylphenyl dodecanoate)

SMILES for HMDB0037711 (4-Methylphenyl dodecanoate)

INCHI for HMDB0037711 (4-Methylphenyl dodecanoate)

Structure for HMDB0037711 (4-Methylphenyl dodecanoate)

3D Structure for HMDB0037711 (4-Methylphenyl dodecanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra