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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:50:54 UTC

Update Date

2021-09-26 22:52:38 UTC

HMDB ID

HMDB0244707

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Dodecyloxypropane-1,2-diol

Description

1-O-dodecylglycerol, also known as 1-O-laurylglycerol or C12 mage, belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol. Based on a literature review very few articles have been published on 1-O-dodecylglycerol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-dodecyloxypropane-1,2-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Dodecyloxypropane-1,2-diol 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

HMDB0244707
     RDKit          3D
3-Dodecyloxypropane-1,2-diol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.1900    2.6903   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.3804    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    1.0598    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.2378    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.6097    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.7759    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1668    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.3073   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.6969   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.8156   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -2.1396   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -1.2504   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5414   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.6704   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.2950    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    2.5102    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.5628    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.4255    1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849    3.2553   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    3.2860   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378    2.5096   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    0.5445   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    1.4551    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    1.8555    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9157   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -0.1715    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.0424    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2215    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.5253    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.5463   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.1772   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.1237    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.3944    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.0795   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.3581   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.7549    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.1002    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.8674   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.5798   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.5076   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.1499   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.4802   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -1.8707   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.6226   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.3383   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.6211    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    3.2116    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    1.9775    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    2.3640    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.1434    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
M  END


  Mrv1533004261501532D          

 18 17  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
   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
   17.9506    6.2388    0.0000 O   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
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244707

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

> <INCHI_KEY>
GBXRUYNQDDTQQS-UHFFFAOYSA-N

> <FORMULA>
C15H32O3

> <MOLECULAR_WEIGHT>
260.418

> <EXACT_MASS>
260.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16764000305423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dodecyloxy)propane-1,2-diol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.6845608156666665

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565284452956789

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641531719241463

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968192564799466

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
75.94890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dodecyloxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244707
     RDKit          3D
3-Dodecyloxypropane-1,2-diol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.1900    2.6903   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.3804    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    1.0598    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.2378    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.6097    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.7759    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1668    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.3073   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.6969   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.8156   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -2.1396   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -1.2504   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5414   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.6704   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.2950    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    2.5102    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.5628    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.4255    1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849    3.2553   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    3.2860   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378    2.5096   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    0.5445   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    1.4551    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    1.8555    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9157   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -0.1715    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.0424    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2215    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.5253    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.5463   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.1772   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.1237    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.3944    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.0795   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.3581   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.7549    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.1002    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.8674   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.5798   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.5076   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.1499   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.4802   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -1.8707   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.6226   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.3383   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.6211    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    3.2116    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    1.9775    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    2.3640    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.1434    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-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      30.840  10.106   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+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
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0244707
HETATM    1  C1  UNL     1      -6.190   2.690  -0.673  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.184   1.380   0.088  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.716   1.060   0.400  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.689  -0.238   1.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.280  -0.610   1.507  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.434  -0.776   0.284  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.002  -1.167   0.658  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.240  -1.307  -0.642  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.208  -1.697  -0.392  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.891  -1.816  -1.718  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.313  -2.140  -1.705  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.388  -1.250  -1.312  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.492  -0.541  -0.194  1.00  0.00           O  
HETATM   14  C13 UNL     1       3.845   0.670  -0.111  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.988   1.295   1.261  1.00  0.00           C  
HETATM   16  O2  UNL     1       3.306   2.510   1.253  1.00  0.00           O  
HETATM   17  C15 UNL     1       5.435   1.563   1.608  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.203   0.426   1.643  1.00  0.00           O  
HETATM   19  H1  UNL     1      -7.085   3.255  -0.316  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.298   3.286  -0.410  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.238   2.510  -1.773  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.560   0.545  -0.530  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.725   1.455   1.040  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.250   1.855   0.989  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.236   0.916  -0.605  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.314  -0.172   2.070  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.072  -1.042   0.469  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.855   0.221   2.140  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.266  -1.525   2.144  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.872  -1.546  -0.373  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.405   0.177  -0.278  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.977  -2.124   1.195  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.558  -0.394   1.318  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.727  -2.080  -1.250  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.235  -0.358  -1.212  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.205  -2.755   0.070  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.709  -1.100   0.347  1.00  0.00           H  
HETATM   38  H20 UNL     1       1.747  -0.867  -2.331  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.330  -2.580  -2.354  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.567  -2.508  -2.780  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.399  -3.150  -1.145  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.489  -0.480  -2.185  1.00  0.00           H  
HETATM   43  H25 UNL     1       5.361  -1.871  -1.387  1.00  0.00           H  
HETATM   44  H26 UNL     1       2.810   0.623  -0.397  1.00  0.00           H  
HETATM   45  H27 UNL     1       4.383   1.338  -0.872  1.00  0.00           H  
HETATM   46  H28 UNL     1       3.523   0.621   1.990  1.00  0.00           H  
HETATM   47  H29 UNL     1       3.968   3.212   1.018  1.00  0.00           H  
HETATM   48  H30 UNL     1       5.422   1.977   2.655  1.00  0.00           H  
HETATM   49  H31 UNL     1       5.869   2.364   0.984  1.00  0.00           H  
HETATM   50  H32 UNL     1       6.556   0.143   0.757  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   40   41
CONECT   12   13   42   43
CONECT   13   14
CONECT   14   15   44   45
CONECT   15   16   17   46
CONECT   16   47
CONECT   17   18   48   49
CONECT   18   50
END

HMDB0244707
     RDKit          3D
3-Dodecyloxypropane-1,2-diol
 50 49  0  0  0  0  0  0  0  0999 V2000
   -6.1900    2.6903   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1836    1.3804    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7159    1.0598    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.2378    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -0.6097    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.7759    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -1.1668    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -1.3073   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   -1.6969   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.8156   -1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -2.1396   -1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -1.2504   -1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.5414   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.6704   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    1.2950    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    2.5102    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    1.5628    1.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.4255    1.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849    3.2553   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    3.2860   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378    2.5096   -1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    0.5445   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7251    1.4551    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    1.8555    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358    0.9157   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136   -0.1715    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -1.0424    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.2215    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -1.5253    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -1.5463   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050    0.1772   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.1237    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.3944    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.0795   -1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.3581   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051   -2.7549    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -1.1002    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -0.8674   -2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -2.5798   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668   -2.5076   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.1499   -1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.4802   -2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609   -1.8707   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    0.6226   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834    1.3383   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    0.6211    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    3.2116    1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    1.9775    2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692    2.3640    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.1434    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 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
 11 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Lauryl glyceryl ether	ChEBI
1-O-Laurylglycerol	ChEBI
3-(Dodecyloxy)-1,2-propanediol	ChEBI
3-Dodecyloxypropane-1,2-diol	ChEBI
C12 MAGE	ChEBI
C12 Monoalkylglycerol ether	ChEBI
1-Dodecylglycerol	MeSH
Glycerol monolaurate	MeSH
Lauricidin	MeSH
Monododecylglycerol	MeSH
Monoglycerol laurate	MeSH
Monolaurin	MeSH
rac-sn-1(3)-Dodecylglycerol	MeSH

Chemical Formula

C₁₅H₃₂O₃

Average Molecular Weight

260.418

Monoisotopic Molecular Weight

260.23514489

IUPAC Name

3-(dodecyloxy)propane-1,2-diol

Traditional Name

3-(dodecyloxy)propane-1,2-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOCC(O)CO

InChI Identifier

InChI=1S/C15H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h15-17H,2-14H2,1H3

InChI Key

GBXRUYNQDDTQQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Monoradylglycerols

Direct Parent

Monoalkylglycerols

Alternative Parents

Substituents

Monoalkylglycerol
1-o-alkylglycerol
Glycerol ether
Secondary alcohol
1,2-diol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	4.25	ALOGPS
logP	3.68	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	75.95 m³·mol⁻¹	ChemAxon
Polarizability	34.17 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]+	166.756	30932474
DeepCCS	[M-H]-	162.737	30932474
DeepCCS	[M-2H]-	200.539	30932474
DeepCCS	[M+Na]+	176.203	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Dodecyloxypropane-1,2-diol	CCCCCCCCCCCCOCC(O)CO	2738.6	Standard polar	33892256
3-Dodecyloxypropane-1,2-diol	CCCCCCCCCCCCOCC(O)CO	1928.3	Standard non polar	33892256
3-Dodecyloxypropane-1,2-diol	CCCCCCCCCCCCOCC(O)CO	2003.5	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 - 3-Dodecyloxypropane-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9210000000-9670770bc20e72c52ade	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dodecyloxypropane-1,2-diol 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 - 3-Dodecyloxypropane-1,2-diol 10V, Positive-QTOF	splash10-01tc-9020000000-461aba1348045e9c9cd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dodecyloxypropane-1,2-diol 20V, Positive-QTOF	splash10-0a4i-9100000000-5331e14ea5d889e4c1d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dodecyloxypropane-1,2-diol 40V, Positive-QTOF	splash10-0a4l-9000000000-93c68f2a7b287f5109f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dodecyloxypropane-1,2-diol 10V, Negative-QTOF	splash10-0a4i-9230000000-36807b94351fd022e9e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dodecyloxypropane-1,2-diol 20V, Negative-QTOF	splash10-0a4i-9510000000-2a8d2dce84e5f6250479	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dodecyloxypropane-1,2-diol 40V, Negative-QTOF	splash10-0a4l-9200000000-0e9a6b62a39b7f2b9acf	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

Not Available

Chemspider ID

88250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

97774

PDB ID

Not Available

ChEBI ID

144943

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 3-Dodecyloxypropane-1,2-diol (HMDB0244707)

MOL for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

3D MOL for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

3D SDF for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

3D-SDF for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

PDB for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

3D PDB for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

SMILES for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

INCHI for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

Structure for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

3D Structure for HMDB0244707 (3-Dodecyloxypropane-1,2-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra