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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:42:42 UTC

Update Date

2022-03-07 02:56:29 UTC

HMDB ID

HMDB0040168

Secondary Accession Numbers

HMDB40168

Metabolite Identification

Common Name

Glycerol 1-(5-hydroxydodecanoate)

Description

Glycerol 1-(5-hydroxydodecanoate) 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. Based on a literature review a small amount of articles have been published on Glycerol 1-(5-hydroxydodecanoate).

Structure

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

HMDB0040168
     RDKit          3D
Glycerol 1-(5-hydroxydodecanoate)
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.6814   -2.3433   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.0593   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -0.6272    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.3072   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    1.7216   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.9350    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.6396   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.8777    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    1.0415    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.8434   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    2.0858    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    1.0107    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -0.2636    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0899    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.4987    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.6634   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -1.4462   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -2.5002   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.1340    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -2.2689    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -1.6500   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -2.2866   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -3.3906   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.6806    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -2.4669   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.2975    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.5549    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0747   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3013   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    2.3439   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    2.1186    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    3.0368    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4340    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2810   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.5915   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.9299    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.1628    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.8301   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    2.5921   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.2442    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.0804    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    1.2299    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.9434    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -2.5199    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.7948   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -0.5306   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -2.4512   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021   -0.3141    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842   -0.8134   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.0115    1.9673 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END


  Mrv0541 05061311402D          

 20 19  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
    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
   12.7283   -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
   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
   17.0151   -3.5724    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
   11.2993   -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
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -2.3349    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  2  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040168

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC(O)CCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3

> <INCHI_KEY>
KCEQGTJBAICOKH-UHFFFAOYSA-N

> <FORMULA>
C15H30O5

> <MOLECULAR_WEIGHT>
290.3957

> <EXACT_MASS>
290.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.69701094658511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 5-hydroxydodecanoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.9170466926666656

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304312917

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765281029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2452677486909014

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
77.373

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl 5-hydroxydodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040168
     RDKit          3D
Glycerol 1-(5-hydroxydodecanoate)
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.6814   -2.3433   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.0593   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -0.6272    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.3072   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    1.7216   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.9350    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.6396   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.8777    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    1.0415    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.8434   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    2.0858    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    1.0107    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -0.2636    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0899    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.4987    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.6634   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -1.4462   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -2.5002   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.1340    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -2.2689    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -1.6500   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -2.2866   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -3.3906   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.6806    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -2.4669   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.2975    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.5549    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0747   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3013   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    2.3439   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    2.1186    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    3.0368    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4340    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2810   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.5915   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.9299    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.1628    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.8301   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    2.5921   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.2442    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.0804    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    1.2299    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.9434    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -2.5199    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.7948   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -0.5306   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -2.4512   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021   -0.3141    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842   -0.8134   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.0115    1.9673 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  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      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.762  -6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.092  -6.668   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      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.095  -5.898   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.092  -8.208   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.428  -4.358   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   13                                                       
CONECT    9    7   13                                                       
CONECT   10    7   15                                                       
CONECT   11   14   16                                                       
CONECT   12   14   20                                                       
CONECT   13    8    9   17                                                  
CONECT   14   11   12   18                                                  
CONECT   15   10   19   20                                                  
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
CONECT   19   15                                                            
CONECT   20   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0040168
HETATM    1  C1  UNL     1       5.681  -2.343  -0.844  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.477  -2.059  -0.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.308  -0.627   0.365  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.194   0.307  -0.800  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.038   1.722  -0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.818   1.935   0.558  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.582   1.640  -0.246  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.371   1.878   0.659  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.443   1.042   1.731  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.894   1.843  -0.136  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.103   2.086   0.693  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.328   1.011   1.710  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.493  -0.264   0.967  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.577  -1.090   0.935  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.677  -0.499   0.319  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.973  -1.663  -0.424  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.384  -1.446  -0.968  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.848  -2.500  -1.708  1.00  0.00           O  
HETATM   19  C15 UNL     1      -6.271  -1.134   0.198  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.342  -2.269   1.038  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.512  -1.650  -0.608  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.520  -2.287  -1.938  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.064  -3.391  -0.663  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.565  -2.681   0.916  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.573  -2.467  -0.542  1.00  0.00           H  
HETATM   26  H6  UNL     1       5.189  -0.297   0.980  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.372  -0.555   0.979  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.310   0.075  -1.419  1.00  0.00           H  
HETATM   29  H9  UNL     1       5.154   0.301  -1.382  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.887   2.344  -1.221  1.00  0.00           H  
HETATM   31  H11 UNL     1       4.921   2.119   0.213  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.790   3.037   0.777  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.857   1.434   1.526  1.00  0.00           H  
HETATM   34  H14 UNL     1       1.542   2.281  -1.132  1.00  0.00           H  
HETATM   35  H15 UNL     1       1.538   0.591  -0.571  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.439   2.930   1.075  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.812   0.163   1.388  1.00  0.00           H  
HETATM   38  H18 UNL     1      -1.017   0.830  -0.645  1.00  0.00           H  
HETATM   39  H19 UNL     1      -0.797   2.592  -0.966  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.015   2.244   0.058  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.008   3.080   1.241  1.00  0.00           H  
HETATM   42  H22 UNL     1      -3.343   1.230   2.216  1.00  0.00           H  
HETATM   43  H23 UNL     1      -1.610   0.943   2.518  1.00  0.00           H  
HETATM   44  H24 UNL     1      -3.954  -2.520   0.273  1.00  0.00           H  
HETATM   45  H25 UNL     1      -3.243  -1.795  -1.232  1.00  0.00           H  
HETATM   46  H26 UNL     1      -5.300  -0.531  -1.610  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.506  -2.451  -2.653  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.802  -0.314   0.806  1.00  0.00           H  
HETATM   49  H29 UNL     1      -7.284  -0.813  -0.067  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.191  -2.011   1.967  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   44   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   48   49
CONECT   20   50
END

HMDB0040168
     RDKit          3D
Glycerol 1-(5-hydroxydodecanoate)
 50 49  0  0  0  0  0  0  0  0999 V2000
    5.6814   -2.3433   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.0593   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -0.6272    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.3072   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384    1.7216   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.9350    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    1.6396   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    1.8777    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    1.0415    1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.8434   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028    2.0858    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    1.0107    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -0.2636    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0899    0.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6769   -0.4987    0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -1.6634   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -1.4462   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -2.5002   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.1340    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -2.2689    1.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5116   -1.6500   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -2.2866   -1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   -3.3906   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5651   -2.6806    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -2.4669   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -0.2975    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -0.5549    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104    0.0747   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.3013   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    2.3439   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    2.1186    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    3.0368    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569    1.4340    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2810   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.5915   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    2.9299    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    0.1628    1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.8301   -0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    2.5921   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147    2.2442    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.0804    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434    1.2299    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.9434    2.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543   -2.5199    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -1.7948   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -0.5306   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5059   -2.4512   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8021   -0.3141    0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2842   -0.8134   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -2.0115    1.9673 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol 1-(5-hydroxydodecanoic acid)	Generator
1,2,3-Propanetriol mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoate	HMDB
2,3-Dihydroxypropyl 5-hydroxylaurate	HMDB
5-Hydroxydodecanoic acid, monoester with glycerol	HMDB
Dodecanoic acid, 5-hydroxy-, 2,3-dihydroxypropyl ester	HMDB
Dodecanoic acid, 5-hydroxy-, monoester with glycerol	HMDB
Glycerol 5-hydroxydodecanoate	HMDB
Glycerol, mono(5-hydroxydodecanoate)	HMDB
Glyceryl 5-hydroxydodecanoate	HMDB
Glyceryl mono(5-hydroxydodecanoate)	HMDB
2,3-Dihydroxypropyl 5-hydroxydodecanoic acid	Generator

Chemical Formula

C₁₅H₃₀O₅

Average Molecular Weight

290.3957

Monoisotopic Molecular Weight

290.20932407

IUPAC Name

2,3-dihydroxypropyl 5-hydroxydodecanoate

Traditional Name

2,3-dihydroxypropyl 5-hydroxydodecanoate

CAS Registry Number

26446-32-2

SMILES

CCCCCCCC(O)CCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3

InChI Key

KCEQGTJBAICOKH-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
1-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Fatty acid ester
Glycerolipid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040168)

Source

Endogenous

Endogenous (HMDB: HMDB0040168)

Animal

Animal (HMDB: HMDB0040168)

Exogenous

Food

Food (HMDB: HMDB0040168)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040168)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040168)

Cellular process

Cell signaling (HMDB: HMDB0040168)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040168)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040168)

Nutrient

Nutrient (HMDB: HMDB0040168)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040168)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0040168)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	120.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	211.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.156 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.92	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	77.37 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.804	31661259
DarkChem	[M-H]-	170.389	31661259
DeepCCS	[M+H]+	171.288	30932474
DeepCCS	[M-H]-	168.06	30932474
DeepCCS	[M-2H]-	203.686	30932474
DeepCCS	[M+Na]+	179.932	30932474
AllCCS	[M+H]+	174.7	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	177.4	32859911
AllCCS	[M+Na]+	178.2	32859911
AllCCS	[M-H]-	174.9	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1-(5-hydroxydodecanoate)	CCCCCCCC(O)CCCC(=O)OCC(O)CO	3443.6	Standard polar	33892256
Glycerol 1-(5-hydroxydodecanoate)	CCCCCCCC(O)CCCC(=O)OCC(O)CO	2165.2	Standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate)	CCCCCCCC(O)CCCC(=O)OCC(O)CO	2325.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1-(5-hydroxydodecanoate),1TMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(O)CO)O[Si](C)(C)C	2323.0	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),1TMS,isomer #2	CCCCCCCC(O)CCCC(=O)OCC(CO)O[Si](C)(C)C	2324.8	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),1TMS,isomer #3	CCCCCCCC(O)CCCC(=O)OCC(O)CO[Si](C)(C)C	2353.8	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	2357.0	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TMS,isomer #2	CCCCCCCC(CCCC(=O)OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C	2380.9	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TMS,isomer #3	CCCCCCCC(O)CCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	2380.2	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),3TMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2382.8	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),1TBDMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	2557.1	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),1TBDMS,isomer #2	CCCCCCCC(O)CCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	2563.0	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),1TBDMS,isomer #3	CCCCCCCC(O)CCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C	2570.1	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TBDMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2800.0	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TBDMS,isomer #2	CCCCCCCC(CCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2812.1	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),2TBDMS,isomer #3	CCCCCCCC(O)CCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2827.2	Semi standard non polar	33892256
Glycerol 1-(5-hydroxydodecanoate),3TBDMS,isomer #1	CCCCCCCC(CCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3053.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) GC-MS (3 TMS) - 70eV, Positive	splash10-1093-4190200000-a84e846e0fb3b88372ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 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 - Glycerol 1-(5-hydroxydodecanoate) 10V, Positive-QTOF	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 20V, Positive-QTOF	splash10-0a4i-0009000000-5b0111d0d94a24dbc7b7	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 40V, Positive-QTOF	splash10-0bmq-0393000000-30c57096fd55ca40e4bc	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 10V, Positive-QTOF	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 20V, Positive-QTOF	splash10-0002-0090000000-0c4f8704c6d9cdd50de4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 40V, Positive-QTOF	splash10-0002-9050000000-b341c4b9225a233db2c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 10V, Positive-QTOF	splash10-00dm-0790000000-82fda6f502cd2144a030	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 20V, Positive-QTOF	splash10-0ab9-6950000000-b216fa4790b8c4afc95c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 40V, Positive-QTOF	splash10-0a4l-9100000000-75bcd970c01881a11078	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 10V, Positive-QTOF	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 20V, Positive-QTOF	splash10-0a4i-0009000000-bbf0edc0d93947e01fc7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 40V, Positive-QTOF	splash10-00xw-0390000000-30637a0efc90445c1163	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 10V, Negative-QTOF	splash10-00ks-1590000000-603854bb8ae1b9106491	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 20V, Negative-QTOF	splash10-052b-9640000000-e8cb4cf8bfa5330c75e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-(5-hydroxydodecanoate) 40V, Negative-QTOF	splash10-00kb-2910000000-5ddd6e9d4d9716aaf899	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB019877

KNApSAcK ID

Not Available

Chemspider ID

152949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175553

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1027971

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 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). 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 Glycerol 1-(5-hydroxydodecanoate) (HMDB0040168)

MOL for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

3D MOL for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

3D SDF for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

3D-SDF for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

PDB for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

3D PDB for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

SMILES for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

INCHI for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

Structure for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

3D Structure for HMDB0040168 (Glycerol 1-(5-hydroxydodecanoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra