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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:28:13 UTC

Update Date

2021-09-26 22:53:51 UTC

HMDB ID

HMDB0245396

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dihydroxypropyl dodecanoate

Description

2,3-Dihydroxypropyl dodecanoate, also known as lauric acid 1-monoglyceride or 1-monolaurin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. Based on a literature review very few articles have been published on 2,3-Dihydroxypropyl dodecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydroxypropyl dodecanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydroxypropyl dodecanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0245396
     RDKit          3D
2,3-Dihydroxypropyl dodecanoate
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.3776   -1.0918   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.3633   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    1.1256   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.7568    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.6235    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -1.0090    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.9604    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    0.2943    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.0782   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.1657   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.8294   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1519   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -1.0802   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.8688   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.3326    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -0.6797    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.2436    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    0.0398   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223    1.0616   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -1.3916    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -1.7582   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -1.3461   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    0.4298   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    0.8447   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    1.1024    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.2366   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.4838    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.8931   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -1.3802    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -0.8477    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0878    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.4482    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.6818   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.4664    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.8732    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.9348   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.6053    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.7114   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.8089   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.7239   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.0886   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.7162   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213    1.1409    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.1340    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -1.4822   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.9805    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.5657   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.6259   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701    1.8813   -0.2799 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
 16 18  1  0
 18 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
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END


  Mrv1533004241519362D          

 19 18  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245396

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

> <INCHI_KEY>
ARIWANIATODDMH-UHFFFAOYSA-N

> <FORMULA>
C15H30O4

> <MOLECULAR_WEIGHT>
274.401

> <EXACT_MASS>
274.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.826567314202556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl dodecanoate

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.303765219666667

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561713304317518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
75.70349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceryl laurate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245396
     RDKit          3D
2,3-Dihydroxypropyl dodecanoate
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.3776   -1.0918   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.3633   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    1.1256   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.7568    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.6235    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -1.0090    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.9604    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    0.2943    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.0782   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.1657   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.8294   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1519   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -1.0802   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.8688   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.3326    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -0.6797    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.2436    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    0.0398   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223    1.0616   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -1.3916    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -1.7582   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -1.3461   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    0.4298   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    0.8447   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    1.1024    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.2366   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.4838    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.8931   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -1.3802    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -0.8477    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0878    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.4482    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.6818   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.4664    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.8732    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.9348   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.6053    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.7114   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.8089   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.7239   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.0886   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.7162   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213    1.1409    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.1340    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -1.4822   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.9805    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.5657   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.6259   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701    1.8813   -0.2799 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
 16 18  1  0
 18 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
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.507   7.796   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      30.840  10.106   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      33.508  11.646   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    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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0245396
HETATM    1  C1  UNL     1       6.378  -1.092  -1.001  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.099   0.363  -1.206  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.508   1.126  -0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.132   0.757   0.371  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.976  -0.623   0.888  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.691  -1.009   1.515  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.442  -0.960   0.777  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.850   0.294   0.296  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.479  -0.078  -0.402  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.136   1.166  -0.918  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.421   0.829  -1.598  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.378   0.152  -0.646  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.284  -1.080  -0.433  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.359   0.869  -0.002  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.293   0.333   0.892  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.146  -0.680   0.174  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.105  -1.244   1.018  1.00  0.00           O  
HETATM   18  C15 UNL     1      -6.798   0.040  -0.995  1.00  0.00           C  
HETATM   19  O4  UNL     1      -7.622   1.062  -0.473  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.468  -1.392   0.058  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.697  -1.758  -1.593  1.00  0.00           H  
HETATM   22  H3  UNL     1       7.399  -1.346  -1.481  1.00  0.00           H  
HETATM   23  H4  UNL     1       5.457   0.430  -2.138  1.00  0.00           H  
HETATM   24  H5  UNL     1       7.080   0.845  -1.533  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.190   1.102   0.803  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.488   2.237  -0.352  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.760   1.484   1.102  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.496   0.893  -0.582  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.169  -1.380   0.060  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.779  -0.848   1.642  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.782  -2.088   1.920  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.568  -0.448   2.515  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.505  -1.682  -0.105  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.633  -1.466   1.418  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.503   0.873   1.206  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.424   0.935  -0.356  1.00  0.00           H  
HETATM   37  H18 UNL     1      -1.129  -0.605   0.301  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.193  -0.711  -1.258  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.381   1.809  -0.042  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.488   1.724  -1.610  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.263   0.089  -2.436  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.880   1.716  -2.060  1.00  0.00           H  
HETATM   43  H24 UNL     1      -5.921   1.141   1.328  1.00  0.00           H  
HETATM   44  H25 UNL     1      -4.749  -0.134   1.748  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.511  -1.482  -0.238  1.00  0.00           H  
HETATM   46  H27 UNL     1      -7.542  -1.980   0.522  1.00  0.00           H  
HETATM   47  H28 UNL     1      -5.980   0.566  -1.533  1.00  0.00           H  
HETATM   48  H29 UNL     1      -7.346  -0.626  -1.663  1.00  0.00           H  
HETATM   49  H30 UNL     1      -7.070   1.881  -0.280  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   18   45
CONECT   17   46
CONECT   18   19   47   48
CONECT   19   49
END

HMDB0245396
     RDKit          3D
2,3-Dihydroxypropyl dodecanoate
 49 48  0  0  0  0  0  0  0  0999 V2000
    6.3776   -1.0918   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    0.3633   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    1.1256   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    0.7568    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -0.6235    0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -1.0090    1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.9604    0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    0.2943    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -0.0782   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1356    1.1657   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.8294   -1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779    0.1519   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844   -1.0802   -0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.8688   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926    0.3326    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1460   -0.6797    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048   -1.2436    1.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    0.0398   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6223    1.0616   -0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -1.3916    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967   -1.7582   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993   -1.3461   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    0.4298   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804    0.8447   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    1.1024    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.2366   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    1.4838    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    0.8931   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -1.3802    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -0.8477    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824   -2.0878    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676   -0.4482    2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -1.6818   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332   -1.4664    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    0.8732    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.9348   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.6053    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -0.7114   -1.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814    1.8089   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876    1.7239   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    0.0886   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.7162   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9213    1.1409    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.1340    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108   -1.4822   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5419   -1.9805    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    0.5657   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.6259   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0701    1.8813   -0.2799 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
 16 18  1  0
 18 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
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Dodecanoylglycerol	ChEBI
1-Monododecanoylglycerol	ChEBI
1-Monolaurin	ChEBI
1-Monomyristin	ChEBI
2,3-Dihydroxypropyl laurate	ChEBI
Dodecanoic acid alpha-monoglyceride	ChEBI
Dodecanoic acid, 2,3-dihydroxypropyl ester	ChEBI
Glyceryl monolaurate	ChEBI
Lauric acid 1-monoglyceride	ChEBI
Lauricidin	ChEBI
2,3-Dihydroxypropyl lauric acid	Generator
Dodecanoate a-monoglyceride	Generator
Dodecanoate alpha-monoglyceride	Generator
Dodecanoate α-monoglyceride	Generator
Dodecanoic acid a-monoglyceride	Generator
Dodecanoic acid α-monoglyceride	Generator
Dodecanoate, 2,3-dihydroxypropyl ester	Generator
Glyceryl monolauric acid	Generator
Laate 1-monoglyceride	Generator
Laic acid 1-monoglyceride	Generator
2,3-Dihydroxypropyl dodecanoic acid	Generator
2,3-Dihydroxypropyl laate	HMDB
2,3-Dihydroxypropyl laic acid	HMDB
Glyceryl monolaate	HMDB
Glyceryl monolaic acid	HMDB
Glycerol monolaurate	HMDB
1-Dodecylglycerol	HMDB
Monododecylglycerol	HMDB
Monoglycerol laurate	HMDB
Monolaurin	HMDB
1-O-Dodecylglycerol	HMDB
rac-sn-1(3)-Dodecylglycerol	HMDB

Chemical Formula

C₁₅H₃₀O₄

Average Molecular Weight

274.401

Monoisotopic Molecular Weight

274.214409446

IUPAC Name

2,3-dihydroxypropyl dodecanoate

Traditional Name

glyceryl laurate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3

InChI Key

ARIWANIATODDMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

1-monoacylglycerols

Alternative Parents

Substituents

1-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

laurate ester (CHEBI:75539 )
1-monoglyceride (CHEBI:75539 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.84	ALOGPS
logP	3.3	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	33.83 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
DeepCCS	[M+H]+	168.647	30932474
DeepCCS	[M-H]-	164.629	30932474
DeepCCS	[M-2H]-	202.133	30932474
DeepCCS	[M+Na]+	177.798	30932474
AllCCS	[M+H]+	171.5	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	174.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroxypropyl dodecanoate	CCCCCCCCCCCC(=O)OCC(O)CO	3052.6	Standard polar	33892256
2,3-Dihydroxypropyl dodecanoate	CCCCCCCCCCCC(=O)OCC(O)CO	2020.9	Standard non polar	33892256
2,3-Dihydroxypropyl dodecanoate	CCCCCCCCCCCC(=O)OCC(O)CO	2126.2	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 - 2,3-Dihydroxypropyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-08ir-9320000000-4b0f87bd438d26118860	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxypropyl dodecanoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 2,3-Dihydroxypropyl dodecanoate 10V, Positive-QTOF	splash10-004i-5490000000-c9866adcfbfdec557c8a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 20V, Positive-QTOF	splash10-056r-9420000000-c8c0d676952f6ffdbad0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 40V, Positive-QTOF	splash10-0a4l-9300000000-2037110328b6516de9a7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 10V, Negative-QTOF	splash10-00ea-2960000000-250e79f74fa4eccf71b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 20V, Negative-QTOF	splash10-007k-4910000000-cb4a61590d950781d41c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 40V, Negative-QTOF	splash10-0a5c-9800000000-4071fb326b9a9c00b8dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 10V, Positive-QTOF	splash10-001i-0090000000-1b17a9a4ce71793b7edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 20V, Positive-QTOF	splash10-001i-0090000000-1b17a9a4ce71793b7edb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 40V, Positive-QTOF	splash10-000t-9050000000-4d31a81a800a7992ad5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 10V, Positive-QTOF	splash10-0006-0090000000-c63656e57d55fa52319c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 20V, Positive-QTOF	splash10-0006-0090000000-c63656e57d55fa52319c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroxypropyl dodecanoate 40V, Positive-QTOF	splash10-0pf0-0390000000-d105906d51f0db9000ea	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00049928

Chemspider ID

14181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14871

PDB ID

Not Available

ChEBI ID

75539

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1431181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,3-Dihydroxypropyl dodecanoate (HMDB0245396)

MOL for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

3D MOL for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

3D SDF for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

3D-SDF for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

PDB for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

3D PDB for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

SMILES for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

INCHI for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

Structure for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

3D Structure for HMDB0245396 (2,3-Dihydroxypropyl dodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra