MiMeDB: Showing metabocard for MG(14:0/0:0/0:0) (MMDBc0000787)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 21:51:48 UTC

Update Date

2024-04-30 19:33:42 UTC

Metabolite ID

MMDBc0000787

Metabolite Identification

Common Name

MG(14:0/0:0/0:0)

Description

MG(14:0/0:0/0:0) is a monoacylglyceride. A monoglyceride, more correctly known as a monoacylglycerol, is a glyceride consisting of one fatty acid chain covalently bonded to a glycerol molecule through an ester linkage. Monoacylglycerol can be broadly divided into two groups: 1-monoacylglycerols (or 3-monoacylglycerols) and 2-monoacylglycerols, depending on the position of the ester bond on the glycerol moiety. Normally the 1/3-isomers are not distinguished from each other and are termed 'alpha-monoacylglycerols', while the 2-isomers are beta-monoacylglycerols. Monoacylglycerols are formed biochemically via release of a fatty acid from diacylglycerol by diacylglycerol lipase or hormone sensitive lipase. Monoacylglycerols are broken down by monoacylglycerol lipase. They tend to be minor components only of most plant and animal tissues, and indeed would not be expected to accumulate because their strong detergent properties would have a disruptive effect on membranes. 2-Monoacylglycerols are a major end product of the intestinal digestion of dietary fats in animals via the enzyme pancreatic lipase. They are taken up directly by the intestinal cells and converted to triacylglycerols via the monoacylglycerol pathway before being transported in lymph to the liver. Mono- and diglycerides are commonly added to commercial food products in small quantities. They act as emulsifiers, helping to mix ingredients such as oil and water that would not otherwise blend well. MG(14:0/0:0/0:0), in particular, consists of one tetradecanoyl chain at the C-1 position.

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>
MMDBc0000787

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₁₇H₃₄O₄

Average Mass

302.455

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-8297000000-93d38c183ecb481c60d9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9330000000-7261a54982406e25fe13	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-9500000000-cc73a6a14a1467ab4e91	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pdi-2093000000-508e13631a12aa346daa	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-4190000000-095b27e5f80235d4d1f0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9350000000-f28742c84244f2c8bb4d	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-9005000000-f51a180507ed19254e6c	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0in0-0092000000-8a6a97c969ddf32f309a	2021-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

All Tissues
Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	3	Human ; Human feces; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1		Indirect association between microbiota composition and metabolites measured in host biospecimen
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Age	Sex	Health Condition	Data Source	Reference
Human All tissues	Detected but not Quantified	Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	28587349
Human Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

Not Available

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

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]
National Institute of Environmental Health Science (NIEHS) [Link]

Showing metabocard for MG(14:0/0:0/0:0) (MMDBc0000787)

MOL for #<Metabolite:0x00007fdb480137b0>

3D MOL for #<Metabolite:0x00007fdb480137b0>

3D SDF for #<Metabolite:0x00007fdb480137b0>

3D-SDF for #<Metabolite:0x00007fdb480137b0>

PDB for #<Metabolite:0x00007fdb480137b0>

3D PDB for #<Metabolite:0x00007fdb480137b0>

SMILES for #<Metabolite:0x00007fdb480137b0>

INCHI for #<Metabolite:0x00007fdb480137b0>

Structure for #<Metabolite:0x00007fdb480137b0>

3D Structure for #<Metabolite:0x00007fdb480137b0>