MiMeDB: Showing metabocard for Ethyl 3-hydroxytridecanoate (MMDBc0047691)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:09 UTC

Update Date

2024-04-30 20:28:50 UTC

Metabolite ID

MMDBc0047691

Metabolite Identification

Common Name

Ethyl 3-hydroxytridecanoate

Description

Ethyl 3-hydroxytridecanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Ethyl 3-hydroxytridecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059866
     RDKit          3D
Ethyl 3-hydroxytridecanoate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -6.6275    1.0864    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310   -0.0648   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    0.3297   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    0.8973   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.0669   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.6234    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2809    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.5193    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.2625    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.5267    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.3596    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.7653   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6919    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5305   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9341   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.0530   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.2126   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.8747   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.9572   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523    0.7511    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784    1.3820    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -0.8651    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495   -0.4525   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.5280   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.1215   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1258   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585    1.8522   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.9634   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.4297    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.9122   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.5173    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.5957    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.1622    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    1.4173    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.9484    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.4990    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.3572    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.1518    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -2.1140    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -2.4006    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.2905   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.2930    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -1.3513    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.8525   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -0.8086   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    0.2731   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    1.8730   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    0.8650   -2.2063 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END


  Mrv0541 03071314332D          

 18 17  0  0  0  0            999 V2000
    5.5836   -3.5724    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
    6.2980   -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
    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
   13.4427   -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
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -4.3974    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047691

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCC(O)CC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3

> <INCHI_KEY>
LOFDGMSAUOHYLH-UHFFFAOYSA-N

> <FORMULA>
C15H30O3

> <MOLECULAR_WEIGHT>
258.3969

> <EXACT_MASS>
258.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.835680079021245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-hydroxytridecanoate

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.194767726333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000112997580207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798750574858418

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
74.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-hydroxytridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059866
     RDKit          3D
Ethyl 3-hydroxytridecanoate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -6.6275    1.0864    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310   -0.0648   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    0.3297   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    0.8973   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.0669   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.6234    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2809    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.5193    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.2625    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.5267    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.3596    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.7653   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6919    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5305   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9341   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.0530   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.2126   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.8747   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.9572   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523    0.7511    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784    1.3820    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -0.8651    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495   -0.4525   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.5280   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.1215   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1258   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585    1.8522   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.9634   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.4297    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.9122   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.5173    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.5957    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.1622    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    1.4173    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.9484    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.4990    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.3572    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.1518    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -2.1140    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -2.4006    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.2905   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.2930    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -1.3513    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.8525   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -0.8086   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    0.2731   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    1.8730   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    0.8650   -2.2063 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0      10.423  -6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.426  -5.898   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      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.759  -8.208   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   18                                                       
CONECT    5    3    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   14                                                       
CONECT   13   14   15                                                       
CONECT   14   12   13   16                                                  
CONECT   15   13   17   18                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18    4   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0059866
HETATM    1  C1  UNL     1      -6.628   1.086   0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.231  -0.065  -0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.280   0.330  -1.615  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.988   0.897  -1.098  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.231  -0.067  -0.230  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.957   0.623   0.223  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.127  -0.281   1.109  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.114   0.519   1.494  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.029  -0.263   2.377  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.541  -1.527   1.764  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.332  -1.360   0.514  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.673  -0.765  -0.534  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.664  -0.692   0.815  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.441  -0.530  -0.430  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.949  -0.934  -1.522  1.00  0.00           O  
HETATM   16  O3  UNL     1       5.699   0.053  -0.441  1.00  0.00           O  
HETATM   17  C14 UNL     1       6.452   0.213  -1.628  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.767   0.875  -1.309  1.00  0.00           C  
HETATM   19  H1  UNL     1      -7.013   1.957  -0.209  1.00  0.00           H  
HETATM   20  H2  UNL     1      -7.452   0.751   1.017  1.00  0.00           H  
HETATM   21  H3  UNL     1      -5.778   1.382   1.030  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.846  -0.865   0.122  1.00  0.00           H  
HETATM   23  H5  UNL     1      -7.149  -0.453  -1.007  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.083  -0.528  -2.258  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.767   1.122  -2.223  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.348   1.126  -1.973  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.159   1.852  -0.572  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.946  -0.963  -0.820  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.824  -0.430   0.632  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.397   0.912  -0.665  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.206   1.517   0.818  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.666  -0.596   2.003  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.826  -1.162   0.517  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.208   1.417   2.105  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.626   0.948   0.620  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.440  -0.499   3.310  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.880   0.357   2.732  1.00  0.00           H  
HETATM   38  H20 UNL     1       0.650  -2.152   1.513  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.163  -2.114   2.474  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.604  -2.401   0.172  1.00  0.00           H  
HETATM   41  H23 UNL     1       1.644  -1.290  -1.363  1.00  0.00           H  
HETATM   42  H24 UNL     1       3.531   0.293   1.312  1.00  0.00           H  
HETATM   43  H25 UNL     1       4.213  -1.351   1.511  1.00  0.00           H  
HETATM   44  H26 UNL     1       5.852   0.853  -2.312  1.00  0.00           H  
HETATM   45  H27 UNL     1       6.584  -0.809  -2.062  1.00  0.00           H  
HETATM   46  H28 UNL     1       8.285   0.273  -0.530  1.00  0.00           H  
HETATM   47  H29 UNL     1       7.555   1.873  -0.919  1.00  0.00           H  
HETATM   48  H30 UNL     1       8.422   0.865  -2.206  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   46   47   48
END

HMDB0059866
     RDKit          3D
Ethyl 3-hydroxytridecanoate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -6.6275    1.0864    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2310   -0.0648   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    0.3297   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9880    0.8973   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -0.0669   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569    0.6234    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.2809    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    0.5193    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.2625    2.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411   -1.5267    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.3596    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -0.7653   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638   -0.6919    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405   -0.5305   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9341   -1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.0530   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.2126   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.8747   -1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0134    1.9572   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4523    0.7511    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784    1.3820    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457   -0.8651    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1495   -0.4525   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -0.5280   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7667    1.1215   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    1.1258   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585    1.8522   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -0.9634   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.4297    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.9122   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    1.5173    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.5957    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.1622    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081    1.4173    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    0.9484    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.4990    3.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    0.3572    2.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -2.1518    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628   -2.1140    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -2.4006    0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -1.2905   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.2930    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   -1.3513    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.8525   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -0.8086   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2847    0.2731   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    1.8730   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223    0.8650   -2.2063 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
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
M  END

Synonyms

Value	Source
3-Hydroxy-tridecanoic acid ethyl ester	ChEBI
3-Hydroxy-tridecanoate ethyl ester	Generator
Ethyl 3-hydroxytridecanoic acid	Generator

Molecular Formula

C₁₅H₃₀O₃

Average Mass

258.3969

Monoisotopic Mass

258.219494826

IUPAC Name

ethyl 3-hydroxytridecanoate

Traditional Name

ethyl 3-hydroxytridecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC(O)CC(=O)OCC

InChI Identifier

InChI=1S/C15H30O3/c1-3-5-6-7-8-9-10-11-12-14(16)13-15(17)18-4-2/h14,16H,3-13H2,1-2H3

InChI Key

LOFDGMSAUOHYLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Hydroxy acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid ethyl ester (CHEBI:87428 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.81	ALOGPS
logP	4.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	74.31 m³·mol⁻¹	ChemAxon
Polarizability	32.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-8930000000-5080ef4d71fd19233a39	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-000l-9160000000-9b8961e47a5c58510ca0	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-1290000000-b7f39665149e951824c4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ow-6970000000-c82f958ea384fb6df744	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-c741661ae64939a99886	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-2190000000-11503c65a52f86300316	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rj-9680000000-f60b4e763decb5a5930d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9310000000-50746209cc7e2dcf5c9a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4390000000-dabe0b4a0d63c5d71f10	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abi-9300000000-5655350b2afce0b25dc0	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-1f52bd0c33c3f1dcc6a5	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4r-9060000000-fed19e3bd2b5eff980ab	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9330000000-245d6ac72f1461f9b29d	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9200000000-b22d8076ae3e2deb2e0a	2021-10-11	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

575914

PDB ID

Not Available

ChEBI ID

87428

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 3-hydroxytridecanoate (MMDBc0047691)

MOL for #<Metabolite:0x0000559d05359fd8>

3D MOL for #<Metabolite:0x0000559d05359fd8>

3D SDF for #<Metabolite:0x0000559d05359fd8>

3D-SDF for #<Metabolite:0x0000559d05359fd8>

PDB for #<Metabolite:0x0000559d05359fd8>

3D PDB for #<Metabolite:0x0000559d05359fd8>

SMILES for #<Metabolite:0x0000559d05359fd8>

INCHI for #<Metabolite:0x0000559d05359fd8>

Structure for #<Metabolite:0x0000559d05359fd8>

3D Structure for #<Metabolite:0x0000559d05359fd8>