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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 01:55:19 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040392

Secondary Accession Numbers

HMDB40392

Metabolite Identification

Common Name

Isopropyl tetradecanoate

Description

Isopropyl tetradecanoate, also known as estergel, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Isopropyl tetradecanoate.

Structure

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

HMDB0040392
     RDKit          3D
Isopropyl tetradecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.0650   -0.0921    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.3312    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.4993    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.2270   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.0608   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.8347   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.5854   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.3076   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.8715   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4450   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7551   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.7864   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.1452   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.0898   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.9552   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2828   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.6812    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.0889    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163   -1.1552   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    0.3678    3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -1.0969    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    0.5130    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -0.0050    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.4101    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    1.5553    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.1782    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -0.8516   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.5078   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.7349    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.1291   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.0853   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.5701   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.7128   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -1.1935   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.4333   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.4207   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.6571   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8940   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.4602    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    1.3029   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.7572    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.0361    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.4645   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.2351   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.1355   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.1236   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -1.5315    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.4378    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.6955    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490   -0.8606    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -1.0388    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220   -0.5442   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.2271   -0.5623 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END


  Mrv0541 05061311482D          

 19 18  0  0  0  0            999 V2000
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040392

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

> <INCHI_KEY>
AXISYYRBXTVTFY-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0486238995406

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl tetradecanoate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
6.286722483

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040281578838514

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.81809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl myristate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040392
     RDKit          3D
Isopropyl tetradecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.0650   -0.0921    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.3312    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.4993    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.2270   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.0608   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.8347   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.5854   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.3076   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.8715   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4450   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7551   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.7864   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.1452   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.0898   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.9552   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2828   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.6812    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.0889    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163   -1.1552   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    0.3678    3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -1.0969    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    0.5130    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -0.0050    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.4101    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    1.5553    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.1782    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -0.8516   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.5078   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.7349    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.1291   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.0853   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.5701   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.7128   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -1.1935   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.4333   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.4207   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.6571   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8940   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.4602    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    1.3029   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.7572    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.0361    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.4645   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.2351   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.1355   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.1236   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -1.5315    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.4378    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.6955    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490   -0.8606    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -1.0388    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220   -0.5442   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.2271   -0.5623 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  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      14.066  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.405  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.072  -9.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.400  -8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.067  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.401  -7.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.735  -8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.068  -7.232   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.402  -8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.736  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.069  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.403  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.737  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.071  -7.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.072  -8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.404  -8.002   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.404  -9.542   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      32.738  -7.232   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    1    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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   17                                                       
CONECT   16    2    3   19                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0040392
HETATM    1  C1  UNL     1       7.065  -0.092   2.764  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.472  -0.331   1.394  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.209   0.499   1.220  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.644   0.227  -0.176  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.382   1.061  -0.339  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.796   0.835  -1.693  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.428  -0.585  -1.923  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.510  -1.308  -1.058  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.118  -0.872  -0.919  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.094   0.445  -0.282  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.597   0.755  -0.121  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.239   0.786  -1.460  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.720   1.145  -1.313  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.377   0.090  -0.521  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.883  -0.955  -0.094  1.00  0.00           O  
HETATM   16  O2  UNL     1      -5.743   0.283  -0.204  1.00  0.00           O  
HETATM   17  C15 UNL     1      -6.428  -0.681   0.544  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.985  -0.089   1.841  1.00  0.00           C  
HETATM   19  C17 UNL     1      -7.616  -1.155  -0.263  1.00  0.00           C  
HETATM   20  H1  UNL     1       6.308   0.368   3.420  1.00  0.00           H  
HETATM   21  H2  UNL     1       7.326  -1.097   3.202  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.999   0.513   2.710  1.00  0.00           H  
HETATM   23  H4  UNL     1       7.167  -0.005   0.572  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.279  -1.410   1.231  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.477   1.555   1.297  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.480   0.178   1.991  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.397  -0.852  -0.259  1.00  0.00           H  
HETATM   28  H9  UNL     1       5.360   0.508  -0.947  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.654   0.735   0.428  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.616   2.129  -0.141  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.672   1.085  -2.437  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.065   1.570  -1.972  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.071  -0.713  -3.007  1.00  0.00           H  
HETATM   34  H15 UNL     1       3.404  -1.194  -1.982  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.981  -1.433  -0.002  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.494  -2.421  -1.375  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.468  -1.657  -0.332  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.388  -0.894  -1.944  1.00  0.00           H  
HETATM   39  H20 UNL     1       0.277   0.460   0.784  1.00  0.00           H  
HETATM   40  H21 UNL     1       0.374   1.303  -0.756  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.696   1.757   0.403  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.001   0.036   0.597  1.00  0.00           H  
HETATM   43  H24 UNL     1      -1.753   1.465  -2.172  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.162  -0.235  -1.916  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.826   2.136  -0.847  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.203   1.124  -2.332  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.749  -1.532   0.808  1.00  0.00           H  
HETATM   48  H29 UNL     1      -7.916   0.438   1.541  1.00  0.00           H  
HETATM   49  H30 UNL     1      -6.284   0.695   2.177  1.00  0.00           H  
HETATM   50  H31 UNL     1      -7.149  -0.861   2.600  1.00  0.00           H  
HETATM   51  H32 UNL     1      -8.571  -1.039   0.292  1.00  0.00           H  
HETATM   52  H33 UNL     1      -7.722  -0.544  -1.180  1.00  0.00           H  
HETATM   53  H34 UNL     1      -7.455  -2.227  -0.562  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   19   47
CONECT   18   48   49   50
CONECT   19   51   52   53
END

HMDB0040392
     RDKit          3D
Isopropyl tetradecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    7.0650   -0.0921    2.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721   -0.3312    1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.4993    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.2270   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.0608   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    0.8347   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281   -0.5854   -1.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5104   -1.3076   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -0.8715   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4450   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974    0.7551   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.7864   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.1452   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.0898   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829   -0.9552   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    0.2828   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278   -0.6812    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848   -0.0889    1.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163   -1.1552   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079    0.3678    3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3260   -1.0969    3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9992    0.5130    2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -0.0050    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2788   -1.4101    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    1.5553    1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.1782    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3967   -0.8516   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.5078   -0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.7349    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    2.1291   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.0853   -2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.5701   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.7128   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -1.1935   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.4333   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.4207   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676   -1.6571   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8940   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    0.4602    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    1.3029   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.7572    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.0361    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    1.4645   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.2351   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    2.1355   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029    1.1236   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7488   -1.5315    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    0.4378    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2836    0.6955    2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1490   -0.8606    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5706   -1.0388    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220   -0.5442   -1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4555   -2.2271   -0.5623 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  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 19 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estergel	Kegg
Isopropyl tetradecanoic acid	Generator
1-Methylethyl tetradecanoate	HMDB
Bisomel	HMDB
Crodamol 1PM	HMDB
Deltyl extra	HMDB
FEMA 3556	HMDB
iso-Propyl N-tetradecanoate	HMDB
Isomyst	HMDB
Isopropyl myristate	HMDB
Methylethyl tetradecanoate	HMDB
Myristic acid isopropyl ester	HMDB
Tetradecanoic acid methyethyl ester	HMDB
Isopropylmyristate	MeSH, HMDB

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

IUPAC Name

propan-2-yl tetradecanoate

Traditional Name

isopropyl myristate

CAS Registry Number

110-27-0

SMILES

CCCCCCCCCCCCCC(=O)OC(C)C

InChI Identifier

InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3

InChI Key

AXISYYRBXTVTFY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010677 )

Ontology

Cytoplasm (HMDB: HMDB0040392)
Cell membrane (HMDB: HMDB0040392)

Biofluid or Excreta

Saliva (HMDB: HMDB0040392)
Urine (HMDB: HMDB0040392)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Cellular substructure

Extracellular (HMDB: HMDB0040392)
Membrane (HMDB: HMDB0040392)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040392)

Source

Endogenous

Endogenous (HMDB: HMDB0040392)

Animal

Animal (HMDB: HMDB0040392)

Exogenous

Food

Food (HMDB: HMDB0040392)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040392)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040392)

Cellular process

Cell signaling (HMDB: HMDB0040392)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040392)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040392)

Nutrient

Nutrient (HMDB: HMDB0040392)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040392)

Emulsifier (HMDB: HMDB0040392)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	3 °C	Not Available
Boiling Point	192.00 to 193.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.014 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	7.253 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00011 g/L	ALOGPS
logP	7.02	ALOGPS
logP	6.29	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	81.82 m³·mol⁻¹	ChemAxon
Polarizability	36.05 Å³	ChemAxon
Number of Rings	0	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]+	171.186	31661259
DarkChem	[M-H]-	170.69	31661259
DeepCCS	[M+H]+	172.854	30932474
DeepCCS	[M-H]-	169.665	30932474
DeepCCS	[M-2H]-	205.992	30932474
DeepCCS	[M+Na]+	181.781	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.8	32859911
AllCCS	[M+Na]+	182.6	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	179.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopropyl tetradecanoate	CCCCCCCCCCCCCC(=O)OC(C)C	2089.1	Standard polar	33892256
Isopropyl tetradecanoate	CCCCCCCCCCCCCC(=O)OC(C)C	1823.3	Standard non polar	33892256
Isopropyl tetradecanoate	CCCCCCCCCCCCCC(=O)OC(C)C	1839.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)	splash10-0pb9-9320000000-555fda071da050d8d712	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)	splash10-01ox-9210000000-fe05458ea214ddbf37c9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)	splash10-0pb9-9320000000-555fda071da050d8d712	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopropyl tetradecanoate EI-B (Non-derivatized)	splash10-01ox-9210000000-fe05458ea214ddbf37c9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl tetradecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9530000000-48933f501ad2487c55b8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopropyl tetradecanoate 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 - Isopropyl tetradecanoate 10V, Positive-QTOF	splash10-0229-1190000000-a9152d2f251d10906779	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOF	splash10-03di-9660000000-152b46b1917864fdb71a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOF	splash10-01ox-9300000000-b839ef748f2a43494226	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOF	splash10-066r-3090000000-8aee1bb2d6bc2883b171	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOF	splash10-0a4i-9150000000-dfa2e0071d857459d755	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOF	splash10-0a4i-9010000000-b4aa7e240c1dba47a1c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Negative-QTOF	splash10-0aor-0090000000-342d264519bdd949903e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Negative-QTOF	splash10-0a4i-3090000000-bee2be8e2726a8b54c2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Negative-QTOF	splash10-0a4i-9220000000-9dd1cbb427570fb047cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 10V, Positive-QTOF	splash10-00di-4190000000-86cc1129eca0382aa07d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 20V, Positive-QTOF	splash10-074l-9310000000-e20d49837663dfd23e39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopropyl tetradecanoate 40V, Positive-QTOF	splash10-052f-9000000000-0732535f7d632af3aeb1	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	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

FDB020124

KNApSAcK ID

C00055954

Chemspider ID

7751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8042

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019332

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopropyl tetradecanoate (HMDB0040392)

MOL for HMDB0040392 (Isopropyl tetradecanoate)

3D MOL for HMDB0040392 (Isopropyl tetradecanoate)

3D SDF for HMDB0040392 (Isopropyl tetradecanoate)

3D-SDF for HMDB0040392 (Isopropyl tetradecanoate)

PDB for HMDB0040392 (Isopropyl tetradecanoate)

3D PDB for HMDB0040392 (Isopropyl tetradecanoate)

SMILES for HMDB0040392 (Isopropyl tetradecanoate)

INCHI for HMDB0040392 (Isopropyl tetradecanoate)

Structure for HMDB0040392 (Isopropyl tetradecanoate)

3D Structure for HMDB0040392 (Isopropyl tetradecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra