Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:55 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037372

Secondary Accession Numbers

HMDB37372

Metabolite Identification

Common Name

3-Methylbutyl dodecanoate

Description

3-Methylbutyl dodecanoate, also known as isoamyl laurate or isopentyl lauric acid, 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 small amount of articles have been published on 3-Methylbutyl dodecanoate.

Structure

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

HMDB0037372
     RDKit          3D
3-Methylbutyl dodecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.5821   -2.8720   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.1192    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6370   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.1895    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.6525    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    1.9757   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.6573   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.4022    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.0149    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    2.3153   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.9175   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.4695   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3318   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.1453   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.5450   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -1.8413   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.0477    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1349   -1.2792    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -1.4544    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.4598   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.9632   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.7010   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -2.3193    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -2.4845    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.4752   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.3273   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.1001    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0117    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.2514    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    1.9926    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    3.0778   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.4730   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.9814   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.5709   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.0812    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    3.4852    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    2.7050    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.0136    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.7774   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.4200   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    2.5116   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    2.2366   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.8759    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.1401   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -2.9334   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596   -1.5890   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.0340    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774   -0.3193    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -1.8994   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.7956    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -2.5388    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -1.1567    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.8665    1.9594 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  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
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 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 05061309452D          

 19 18  0  0  0  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    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
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037372

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCCC(C)C

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

> <INCHI_KEY>
FVKRIDSRWFEQME-UHFFFAOYSA-N

> <FORMULA>
C17H34O2

> <MOLECULAR_WEIGHT>
270.4507

> <EXACT_MASS>
270.255880332

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04218383274009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl dodecanoate

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
6.235120284666667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032747581683913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
81.87089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037372
     RDKit          3D
3-Methylbutyl dodecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.5821   -2.8720   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.1192    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6370   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.1895    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.6525    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    1.9757   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.6573   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.4022    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.0149    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    2.3153   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.9175   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.4695   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3318   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.1453   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.5450   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -1.8413   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.0477    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1349   -1.2792    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -1.4544    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.4598   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.9632   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.7010   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -2.3193    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -2.4845    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.4752   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.3273   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.1001    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0117    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.2514    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    1.9926    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    3.0778   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.4730   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.9814   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.5709   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.0812    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    3.4852    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    2.7050    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.0136    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.7774   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.4200   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    2.5116   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    2.2366   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.8759    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.1401   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -2.9334   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596   -1.5890   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.0340    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774   -0.3193    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -1.8994   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.7956    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -2.5388    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -1.1567    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.8665    1.9594 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  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
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 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      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.095  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.762  -8.208   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.762  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.761  -5.898   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   17                                                       
CONECT   14   15   16                                                       
CONECT   15   14   19                                                       
CONECT   16    2    3   14                                                  
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0037372
HETATM    1  C1  UNL     1       5.582  -2.872  -0.817  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.885  -2.119   0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.943  -0.637  -0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.283   0.190   1.053  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.384   1.653   0.681  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.726   1.976  -0.614  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.252   1.657  -0.635  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.475   2.402   0.394  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.008   2.015   0.307  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.593   2.315  -1.025  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.036   1.917  -1.053  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.179   0.469  -0.852  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.217  -0.332  -0.751  1.00  0.00           O  
HETATM   14  O2  UNL     1      -3.443  -0.145  -0.755  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.584  -1.545  -0.560  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.066  -1.841  -0.513  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.652  -1.048   0.648  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.135  -1.279   0.776  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.934  -1.454   1.903  1.00  0.00           C  
HETATM   20  H1  UNL     1       5.206  -2.460  -1.785  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.404  -3.963  -0.747  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.676  -2.701  -0.795  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.470  -2.319   1.229  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.861  -2.485   0.438  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.426  -0.475  -0.988  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.978  -0.327  -0.125  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.233  -0.100   1.231  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.849   0.012   2.008  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.917   2.251   1.502  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.442   1.993   0.663  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.884   3.078  -0.807  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.221   1.473  -1.464  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.905   1.981  -1.660  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.118   0.571  -0.552  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.818   2.081   1.406  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.543   3.485   0.246  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.524   2.705   1.040  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.179   1.014   0.704  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.098   1.777  -1.862  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.535   3.420  -1.191  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.661   2.512  -0.350  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.414   2.237  -2.071  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.108  -1.876   0.386  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.129  -2.140  -1.360  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.221  -2.933  -0.365  1.00  0.00           H  
HETATM   46  H27 UNL     1      -5.560  -1.589  -1.467  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.476   0.034   0.482  1.00  0.00           H  
HETATM   48  H29 UNL     1      -7.677  -0.319   0.757  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.535  -1.899  -0.064  1.00  0.00           H  
HETATM   50  H31 UNL     1      -7.322  -1.796   1.731  1.00  0.00           H  
HETATM   51  H32 UNL     1      -4.728  -2.539   1.952  1.00  0.00           H  
HETATM   52  H33 UNL     1      -5.503  -1.157   2.820  1.00  0.00           H  
HETATM   53  H34 UNL     1      -3.984  -0.866   1.959  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   13   14
CONECT   14   15
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   19   47
CONECT   18   48   49   50
CONECT   19   51   52   53
END

HMDB0037372
     RDKit          3D
3-Methylbutyl dodecanoate
 53 52  0  0  0  0  0  0  0  0999 V2000
    5.5821   -2.8720   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.1192    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.6370   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    0.1895    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    1.6525    0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    1.9757   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.6573   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    2.4022    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.0149    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    2.3153   -1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    1.9175   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.4695   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.3318   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -0.1453   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.5450   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660   -1.8413   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520   -1.0477    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1349   -1.2792    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341   -1.4544    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.4598   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.9632   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763   -2.7010   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -2.3193    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612   -2.4845    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.4752   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.3273   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333   -0.1001    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0117    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171    2.2514    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4424    1.9926    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8836    3.0778   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    1.4730   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.9814   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    0.5709   -0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    2.0812    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5431    3.4852    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236    2.7050    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    1.0136    0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.7774   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    3.4200   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    2.5116   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    2.2366   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -1.8759    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.1401   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214   -2.9334   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596   -1.5890   -1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4765    0.0340    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6774   -0.3193    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5349   -1.8994   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3222   -1.7956    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7277   -2.5388    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5035   -1.1567    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.8665    1.9594 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  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
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 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
Isoamyl laurate	ChEBI
Isopentyl laurate	ChEBI
Isoamyl lauric acid	Generator
Isopentyl lauric acid	Generator
3-Methylbutyl dodecanoic acid	Generator
Dodecanoic acid, 3-methylbutyl ester	HMDB
FEMA 2077	HMDB
iso-Amyl N-dodecanoate	HMDB
Isoamyl dodecanoate	HMDB
Isopentyl dodecanoate	HMDB
Isopentyl dodecylate	HMDB
Lauric acid, isopentyl ester	HMDB
Lauric acid, isopentyl ester (8ci)	HMDB

Chemical Formula

C₁₇H₃₄O₂

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

IUPAC Name

3-methylbutyl dodecanoate

Traditional Name

3-methylbutyl dodecanoate

CAS Registry Number

6309-51-9

SMILES

CCCCCCCCCCCC(=O)OCCC(C)C

InChI Identifier

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

InChI Key

FVKRIDSRWFEQME-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

laurate ester (CHEBI:87343 )
fatty acid ester (CHEBI:87343 )

Ontology

Cytoplasm (HMDB: HMDB0037372)
Cell membrane (HMDB: HMDB0037372)

Biofluid or Excreta

Urine (HMDB: HMDB0037372)

Cellular substructure

Extracellular (HMDB: HMDB0037372)
Membrane (HMDB: HMDB0037372)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037372)

Source

Endogenous

Endogenous (HMDB: HMDB0037372)

Animal

Animal (HMDB: HMDB0037372)

Exogenous

Food

Food (HMDB: HMDB0037372)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037372)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037372)

Cellular process

Cell signaling (HMDB: HMDB0037372)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037372)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037372)

Nutrient

Nutrient (HMDB: HMDB0037372)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037372)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037372)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	311.00 to 312.00 °C. @ 760.00 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	0.00012 g/L	ALOGPS
logP	6.71	ALOGPS
logP	6.24	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	81.87 m³·mol⁻¹	ChemAxon
Polarizability	36.04 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]+	170.139	31661259
DarkChem	[M-H]-	170.956	31661259
DeepCCS	[M+H]+	173.69	30932474
DeepCCS	[M-H]-	171.139	30932474
DeepCCS	[M-2H]-	206.545	30932474
DeepCCS	[M+Na]+	182.317	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	174.3	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	176.6	32859911
AllCCS	[M+HCOO]-	178.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methylbutyl dodecanoate	CCCCCCCCCCCC(=O)OCCC(C)C	2088.4	Standard polar	33892256
3-Methylbutyl dodecanoate	CCCCCCCCCCCC(=O)OCCC(C)C	1809.6	Standard non polar	33892256
3-Methylbutyl dodecanoate	CCCCCCCCCCCC(=O)OCCC(C)C	1879.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-f04bbe3cb1e2c9229262	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-14f4e120c1f43ffbf557	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-f62dffce0c8412570752	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-f04bbe3cb1e2c9229262	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-14f4e120c1f43ffbf557	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methylbutyl dodecanoate EI-B (Non-derivatized)	splash10-00di-9000000000-f62dffce0c8412570752	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9510000000-f2c699d5d9555f3e6808	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methylbutyl 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 - 3-Methylbutyl dodecanoate 10V, Negative-QTOF	splash10-0159-3890000000-43a549852b91701cadf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Negative-QTOF	splash10-000t-2910000000-cef670e13d77b6c2b759	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Negative-QTOF	splash10-0a4i-9600000000-3e866b8eb7f2133332ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Negative-QTOF	splash10-014i-0190000000-c33f80f6eb3e4b352f94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Negative-QTOF	splash10-014i-2690000000-755c6d7b0a03be9141e4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Negative-QTOF	splash10-052g-2900000000-2bed9451bc301dd51550	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Positive-QTOF	splash10-00di-4490000000-890eb4f6da32f8a9d192	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Positive-QTOF	splash10-00di-9510000000-3335511c098abfdc885d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Positive-QTOF	splash10-0abc-9100000000-927cafa748aa857ac841	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 10V, Positive-QTOF	splash10-00di-5590000000-30698bd94b4ed194023c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 20V, Positive-QTOF	splash10-00di-9200000000-d235b335b1f3238c338b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methylbutyl dodecanoate 40V, Positive-QTOF	splash10-052f-9000000000-95cb9567af3895ae909d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB016405

KNApSAcK ID

Not Available

Chemspider ID

55315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61386

PDB ID

Not Available

ChEBI ID

87343

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003691

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 3-Methylbutyl dodecanoate (HMDB0037372)

MOL for HMDB0037372 (3-Methylbutyl dodecanoate)

3D MOL for HMDB0037372 (3-Methylbutyl dodecanoate)

3D SDF for HMDB0037372 (3-Methylbutyl dodecanoate)

3D-SDF for HMDB0037372 (3-Methylbutyl dodecanoate)

PDB for HMDB0037372 (3-Methylbutyl dodecanoate)

3D PDB for HMDB0037372 (3-Methylbutyl dodecanoate)

SMILES for HMDB0037372 (3-Methylbutyl dodecanoate)

INCHI for HMDB0037372 (3-Methylbutyl dodecanoate)

Structure for HMDB0037372 (3-Methylbutyl dodecanoate)

3D Structure for HMDB0037372 (3-Methylbutyl dodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra