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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-10-01 18:07:41 UTC

Update Date

2022-09-22 18:34:38 UTC

HMDB ID

HMDB0304951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glycerol 1-myristate

Description

1-monomyristoylglycerol, also known as 1-tetradecanoylglycerol or monomyristin, belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position. 1-monomyristoylglycerol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0304951
     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7873    1.8390    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    0.8270    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730    1.1134    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    0.0212   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    0.1686   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.8018   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.8396   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.0848    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.1424    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -2.2656   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.3354    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.0368    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -1.1738    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.0362    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.9915    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.0553   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.0728   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    1.4003   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.3365   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.9933    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    2.4852    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558    1.5623    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415    2.8347    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6464    1.7683    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.8474    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -0.2245    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.0603   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    2.1129    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.0762    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -0.9248   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.1553   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.2065   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.8583   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6167   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.1227   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.5784   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.0219    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.2543    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1565    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -1.1301    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -3.2703    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.2354   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -2.5424    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -3.2076   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.7808   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.2147    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.4179    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0263   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    0.8423   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    2.0006   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.1647   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -0.4741   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.1797    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    2.8166    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078    1.7526    1.6498 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
M  END


  Mrv1533004241515402D          

 21 20  0  0  0  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304951

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3

> <INCHI_KEY>
DCBSHORRWZKAKO-UHFFFAOYSA-N

> <FORMULA>
C17H34O4

> <MOLECULAR_WEIGHT>
302.455

> <EXACT_MASS>
302.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08603155988344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl tetradecanoate

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.192902549666666

> <ALOGPS_LOGS>
-4.06

> <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>
84.90549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304951
     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7873    1.8390    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    0.8270    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730    1.1134    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    0.0212   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    0.1686   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.8018   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.8396   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.0848    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.1424    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -2.2656   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.3354    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.0368    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -1.1738    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.0362    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.9915    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.0553   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.0728   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    1.4003   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.3365   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.9933    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    2.4852    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558    1.5623    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415    2.8347    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6464    1.7683    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.8474    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -0.2245    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.0603   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    2.1129    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.0762    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -0.9248   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.1553   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.2065   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.8583   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6167   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.1227   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.5784   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.0219    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.2543    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1565    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -1.1301    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -3.2703    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.2354   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -2.5424    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -3.2076   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.7808   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.2147    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.4179    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0263   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    0.8423   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    2.0006   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.1647   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -0.4741   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.1797    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    2.8166    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078    1.7526    1.6498 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  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      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      34.484   9.129   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      35.818  11.439   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      41.153  11.439   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0304951
HETATM    1  C1  UNL     1      -7.787   1.839   1.765  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.737   0.827   1.406  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.173   1.113   0.020  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.118   0.021  -0.226  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.481   0.169  -1.542  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.454  -0.802  -1.930  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.165  -0.840  -1.232  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.054  -1.085   0.206  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.557  -1.142   0.603  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.107  -2.266  -0.092  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.568  -2.335   0.374  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.244  -1.037   0.026  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.686  -1.174   0.490  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.486   0.036   0.211  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.377   0.992   1.009  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.298   0.055  -0.891  1.00  0.00           O  
HETATM   17  C15 UNL     1       6.119   1.073  -1.300  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.316   1.400  -0.481  1.00  0.00           C  
HETATM   19  O3  UNL     1       8.213   0.336  -0.344  1.00  0.00           O  
HETATM   20  C17 UNL     1       7.087   1.993   0.862  1.00  0.00           C  
HETATM   21  O4  UNL     1       8.368   2.485   1.287  1.00  0.00           O  
HETATM   22  H1  UNL     1      -8.156   1.562   2.791  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.342   2.835   1.730  1.00  0.00           H  
HETATM   24  H3  UNL     1      -8.646   1.768   1.051  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.929   0.847   2.163  1.00  0.00           H  
HETATM   26  H5  UNL     1      -7.145  -0.224   1.445  1.00  0.00           H  
HETATM   27  H6  UNL     1      -6.938   1.060  -0.757  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.742   2.113   0.039  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.534  -0.076   0.661  1.00  0.00           H  
HETATM   30  H9  UNL     1      -5.760  -0.925  -0.287  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.270   0.155  -2.376  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.026   1.206  -1.590  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.904  -1.858  -1.987  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.282  -0.617  -3.064  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.571   0.123  -1.433  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.525  -1.578  -1.846  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.488  -2.022   0.598  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.489  -0.254   0.833  1.00  0.00           H  
HETATM   39  H18 UNL     1      -0.172  -0.157   0.217  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.445  -1.130   1.685  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.336  -3.270   0.172  1.00  0.00           H  
HETATM   42  H21 UNL     1       0.084  -2.235  -1.189  1.00  0.00           H  
HETATM   43  H22 UNL     1       1.585  -2.542   1.460  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.036  -3.208  -0.117  1.00  0.00           H  
HETATM   45  H24 UNL     1       2.155  -0.781  -1.042  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.756  -0.215   0.630  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.634  -1.418   1.578  1.00  0.00           H  
HETATM   48  H27 UNL     1       4.150  -2.026  -0.032  1.00  0.00           H  
HETATM   49  H28 UNL     1       6.518   0.842  -2.342  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.477   2.001  -1.453  1.00  0.00           H  
HETATM   51  H30 UNL     1       7.903   2.165  -1.094  1.00  0.00           H  
HETATM   52  H31 UNL     1       7.886  -0.474  -0.829  1.00  0.00           H  
HETATM   53  H32 UNL     1       6.896   1.180   1.609  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.369   2.817   0.906  1.00  0.00           H  
HETATM   55  H34 UNL     1       8.908   1.753   1.650  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   49   50
CONECT   18   19   20   51
CONECT   19   52
CONECT   20   21   53   54
CONECT   21   55
END

HMDB0304951
     RDKit          3D

55 54  0  0  0  0  0  0  0  0999 V2000
   -7.7873    1.8390    1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    0.8270    1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1730    1.1134    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181    0.0212   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    0.1686   -1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.8018   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -0.8396   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.0848    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -1.1424    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -2.2656   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -2.3354    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.0368    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -1.1738    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.0362    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.9915    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    0.0553   -0.8909 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    1.0728   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    1.4003   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128    0.3365   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    1.9933    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    2.4852    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558    1.5623    2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3415    2.8347    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6464    1.7683    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9287    0.8474    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -0.2245    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381    1.0603   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    2.1129    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.0762    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7598   -0.9248   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2699    0.1553   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.2065   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -1.8583   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.6167   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713    0.1227   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.5784   -1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -2.0219    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.2543    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1565    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448   -1.1301    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -3.2703    0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835   -2.2354   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846   -2.5424    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -3.2076   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -0.7808   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.2147    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -1.4179    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -2.0263   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    0.8423   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    2.0006   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030    2.1647   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857   -0.4741   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.1797    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    2.8166    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9078    1.7526    1.6498 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Myristoyl glycerol	ChEBI
1-Tetradecanoylglycerol	ChEBI
Monomyristin	ChEBI
1-Monomyristin	MeSH
1-Monomyristin, (+-)-isomer	MeSH

Chemical Formula

C₁₇H₃₄O₄

Average Molecular Weight

302.455

Monoisotopic Molecular Weight

302.245709575

IUPAC Name

2,3-dihydroxypropyl tetradecanoate

Traditional Name

2,3-dihydroxypropyl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(O)CO

InChI Identifier

InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3

InChI Key

DCBSHORRWZKAKO-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

1-monoglyceride (CHEBI:75562 )

Ontology

Not Available

Not Available

Not Available

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	4.77	ALOGPS
logP	4.19	ChemAxon
logS	-4.1	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	16	ChemAxon
Refractivity	84.91 m³·mol⁻¹	ChemAxon
Polarizability	38.09 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
AllCCS	[M+H]+	181.087	32859911
AllCCS	[M+H-H2O]+	178.31	32859911
AllCCS	[M+Na]+	184.39	32859911
AllCCS	[M+NH4]+	183.653	32859911
AllCCS	[M-H]-	180.72	32859911
AllCCS	[M+Na-2H]-	181.826	32859911
AllCCS	[M+HCOO]-	183.189	32859911
DeepCCS	[M+H]+	175.692	30932474
DeepCCS	[M-H]-	172.293	30932474
DeepCCS	[M-2H]-	208.63	30932474
DeepCCS	[M+Na]+	184.514	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.8421 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.26 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2902.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	510.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	740.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	746.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1561.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	554.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1664.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	571.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	441.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	481.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	348.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.7 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glycerol 1-myristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C	2342.5	Semi standard non polar	33892256
Glycerol 1-myristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C	2307.9	Standard non polar	33892256
Glycerol 1-myristate,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C	2764.5	Standard polar	33892256
Glycerol 1-myristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C	2383.9	Semi standard non polar	33892256
Glycerol 1-myristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C	2339.1	Standard non polar	33892256
Glycerol 1-myristate,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C	2729.0	Standard polar	33892256
Glycerol 1-myristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	2415.3	Semi standard non polar	33892256
Glycerol 1-myristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	2409.2	Standard non polar	33892256
Glycerol 1-myristate,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C	2482.5	Standard polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	2611.2	Semi standard non polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	2478.0	Standard non polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	2847.0	Standard polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C	2629.4	Semi standard non polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C	2508.5	Standard non polar	33892256
Glycerol 1-myristate,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(O)CO[Si](C)(C)C(C)(C)C	2827.3	Standard polar	33892256
Glycerol 1-myristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2886.7	Semi standard non polar	33892256
Glycerol 1-myristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2721.1	Standard non polar	33892256
Glycerol 1-myristate,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2745.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glycerol 1-myristate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	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-myristate 10V, Positive-QTOF	splash10-0ufr-8297000000-93d38c183ecb481c60d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOF	splash10-004i-9330000000-7261a54982406e25fe13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOF	splash10-0ar3-9500000000-cc73a6a14a1467ab4e91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Negative-QTOF	splash10-0pdi-2093000000-508e13631a12aa346daa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Negative-QTOF	splash10-056r-4190000000-095b27e5f80235d4d1f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Negative-QTOF	splash10-0a4i-9350000000-f28742c84244f2c8bb4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Positive-QTOF	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOF	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOF	splash10-052b-9005000000-f51a180507ed19254e6c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 10V, Positive-QTOF	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 20V, Positive-QTOF	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glycerol 1-myristate 40V, Positive-QTOF	splash10-0in0-0092000000-8a6a97c969ddf32f309a	2021-10-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79050

PDB ID

Not Available

ChEBI ID

75562

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

National Institute of Environmental Health Science (NIEHS) [Link]

Showing metabocard for Glycerol 1-myristate (HMDB0304951)

MOL for HMDB0304951 (Glycerol 1-myristate)

3D MOL for HMDB0304951 (Glycerol 1-myristate)

3D SDF for HMDB0304951 (Glycerol 1-myristate)

3D-SDF for HMDB0304951 (Glycerol 1-myristate)

PDB for HMDB0304951 (Glycerol 1-myristate)

3D PDB for HMDB0304951 (Glycerol 1-myristate)

SMILES for HMDB0304951 (Glycerol 1-myristate)

INCHI for HMDB0304951 (Glycerol 1-myristate)

Structure for HMDB0304951 (Glycerol 1-myristate)

3D Structure for HMDB0304951 (Glycerol 1-myristate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra