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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-01-08 17:24:39 UTC

Update Date

2022-11-30 19:04:00 UTC

HMDB ID

HMDB0011561

Secondary Accession Numbers

HMDB11561

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.

Structure

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

HMDB0011561
     RDKit          3D
MG(14:0/0:0/0:0)
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.1045   -2.1163    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.9465    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -0.8314    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.6050    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    0.6260   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    1.9069    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.1623    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    2.2174   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.4818   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.4247   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.7452   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.8242   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    0.5628   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.5008   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -1.0411   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.8785   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -1.8007   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.5645    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5934   -2.7371    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -1.3979    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.3219    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.7928   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.3805    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -2.9882    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -1.2187    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.0485    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.1093    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.8298    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.4963   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.6202    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.6552   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.5240   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    2.0367    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    2.7330   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3124    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    3.1154    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    3.0044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.2029   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    3.4606   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    2.5112   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.3356    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.4301   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0543    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.7586    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.6473   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.0602   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.1973   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.6959   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -1.9344   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -2.8107   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -0.7249    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -3.4942    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   -0.3698    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -2.1869    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.8226    2.7499 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  6
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
M  END


  Mrv0541 02241201452D          

 22 21  0  0  1  0            999 V2000
   22.4141   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7390   -7.3229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0638   -6.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0892   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3887   -7.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821   -7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2568   -7.9225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3860   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5294   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6729   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3874   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1018   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8163   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5308   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2452   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9598   -7.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6743   -6.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011561

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC

> <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/t16-/m0/s1

> <INCHI_KEY>
DCBSHORRWZKAKO-INIZCTEOSA-N

> <FORMULA>
C17H34O4

> <MOLECULAR_WEIGHT>
302.4495

> <EXACT_MASS>
302.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.046951151017915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-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>
66.75999999999999

> <JCHEM_REFRACTIVITY>
84.90549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011561
     RDKit          3D
MG(14:0/0:0/0:0)
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.1045   -2.1163    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.9465    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -0.8314    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.6050    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    0.6260   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    1.9069    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.1623    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    2.2174   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.4818   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.4247   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.7452   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.8242   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    0.5628   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.5008   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -1.0411   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.8785   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -1.8007   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.5645    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5934   -2.7371    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -1.3979    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.3219    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.7928   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.3805    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -2.9882    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -1.2187    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.0485    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.1093    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.8298    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.4963   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.6202    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.6552   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.5240   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    2.0367    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    2.7330   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3124    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    3.1154    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    3.0044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.2029   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    3.4606   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    2.5112   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.3356    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.4301   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0543    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.7586    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.6473   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.0602   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.1973   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.6959   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -1.9344   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -2.8107   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -0.7249    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -3.4942    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   -0.3698    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -2.1869    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.8226    2.7499 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  6
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      41.840 -12.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.579 -13.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.319 -12.942   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.100 -13.669   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.059 -13.669   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.727 -14.733   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      41.546 -14.789   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      19.387 -13.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.721 -12.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.055 -13.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.388 -12.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.722 -13.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.056 -12.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.389 -13.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.723 -12.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.057 -13.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.390 -12.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.724 -13.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.058 -12.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.392 -13.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      36.725 -12.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      36.725 -11.359   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   21                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0011561
HETATM    1  C1  UNL     1       6.105  -2.116   0.746  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.630  -0.947   1.582  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.143  -0.831   1.442  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.682  -0.605   0.046  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.191   0.626  -0.611  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.841   1.907   0.054  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.374   2.162   0.171  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.661   2.217  -1.141  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.185   2.482  -0.964  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.511   1.425  -0.146  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.971   1.745  -0.011  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.706   1.824  -1.307  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.692   0.563  -2.106  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.343  -0.501  -1.270  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.696  -1.041  -0.358  1.00  0.00           O  
HETATM   16  O2  UNL     1      -4.628  -0.879  -1.499  1.00  0.00           O  
HETATM   17  C15 UNL     1      -5.397  -1.801  -0.849  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.853  -1.564   0.540  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.593  -2.737   0.892  1.00  0.00           O  
HETATM   20  C17 UNL     1      -4.820  -1.398   1.598  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.537  -1.322   2.832  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.997  -1.793  -0.329  1.00  0.00           H  
HETATM   23  H2  UNL     1       7.158  -2.381   0.966  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.432  -2.988   0.885  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.842  -1.219   2.650  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.178  -0.048   1.264  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.699  -0.109   2.175  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.719  -1.830   1.760  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.957  -1.496  -0.555  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.553  -0.620   0.070  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.756   0.655  -1.643  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.285   0.524  -0.759  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.289   2.037   1.057  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.270   2.733  -0.572  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.911   1.312   0.751  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.203   3.115   0.712  1.00  0.00           H  
HETATM   37  H16 UNL     1       2.053   3.004  -1.817  1.00  0.00           H  
HETATM   38  H17 UNL     1       1.729   1.203  -1.634  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.043   3.461  -0.437  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.322   2.511  -1.950  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.112   1.336   0.887  1.00  0.00           H  
HETATM   42  H21 UNL     1      -0.404   0.430  -0.616  1.00  0.00           H  
HETATM   43  H22 UNL     1      -2.500   1.054   0.658  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.054   2.759   0.475  1.00  0.00           H  
HETATM   45  H24 UNL     1      -2.356   2.647  -1.961  1.00  0.00           H  
HETATM   46  H25 UNL     1      -3.774   2.060  -1.081  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.699   0.197  -2.379  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.280   0.696  -3.029  1.00  0.00           H  
HETATM   49  H28 UNL     1      -6.354  -1.934  -1.463  1.00  0.00           H  
HETATM   50  H29 UNL     1      -4.870  -2.811  -0.848  1.00  0.00           H  
HETATM   51  H30 UNL     1      -6.587  -0.725   0.567  1.00  0.00           H  
HETATM   52  H31 UNL     1      -5.980  -3.494   0.647  1.00  0.00           H  
HETATM   53  H32 UNL     1      -4.382  -0.370   1.485  1.00  0.00           H  
HETATM   54  H33 UNL     1      -4.084  -2.187   1.675  1.00  0.00           H  
HETATM   55  H34 UNL     1      -6.382  -1.823   2.750  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

HMDB0011561
     RDKit          3D
MG(14:0/0:0/0:0)
 55 54  0  0  0  0  0  0  0  0999 V2000
    6.1045   -2.1163    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297   -0.9465    1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -0.8314    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.6050    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    0.6260   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414    1.9069    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739    2.1623    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    2.2174   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    2.4818   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.4247   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    1.7452   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    1.8242   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    0.5628   -2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.5008   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -1.0411   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279   -0.8785   -1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973   -1.8007   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8534   -1.5645    0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5934   -2.7371    0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8202   -1.3979    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.3219    2.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972   -1.7928   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580   -2.3805    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -2.9882    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423   -1.2187    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -0.0485    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.1093    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189   -1.8298    1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.4963   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.6202    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    0.6552   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851    0.5240   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    2.0367    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    2.7330   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3124    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    3.1154    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    3.0044   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.2029   -1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434    3.4606   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    2.5112   -1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121    1.3356    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    0.4301   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0543    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    2.7586    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.6473   -1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.0602   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.1973   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.6959   -3.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543   -1.9344   -1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704   -2.8107   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874   -0.7249    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -3.4942    0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3815   -0.3698    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -2.1869    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.8226    2.7499 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  6
 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-Tetradecanoyl-sn-glycerol	ChEBI
MG (14:0/0:0/0:0)	ChEBI
sn-1-Tetradecanoylmonoglyceride	ChEBI
1-Monoacylglyceride	HMDB
1-Monoacylglycerol	HMDB
1-Myristoyl-glycerol	HMDB
1-Tetradecanoyl-rac-glycerol	HMDB
a-Monoacylglycerol	HMDB
alpha-Monoacylglycerol	HMDB
MAG(14:0)	HMDB
MAG(14:0/0:0)	HMDB
MG(14:0)	HMDB
MG(14:0/0:0)	HMDB
1-Monomyristin	HMDB
1-Monomyristin, (+-)-isomer	HMDB

Chemical Formula

C₁₇H₃₄O₄

Average Molecular Weight

302.4495

Monoisotopic Molecular Weight

302.245709576

IUPAC Name

(2S)-2,3-dihydroxypropyl tetradecanoate

Traditional Name

(2S)-2,3-dihydroxypropyl tetradecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC

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/t16-/m0/s1

InChI Key

DCBSHORRWZKAKO-INIZCTEOSA-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-acyl-sn-glycerol (CHEBI:75536 )
1-monomyristoylglycerol (CHEBI:75536 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0011561)

Tissue substructure

All tissues (HMDB: HMDB0011561)

Tissue

All Tissues (HMDB: HMDB0011561)

Excreta

Biofluid or Excreta

Feces (PMID: 27543620)

Cellular substructure

Membrane (HMDB: HMDB0011561)
Extracellular (HMDB: HMDB0011561)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0011561)

Source

Endogenous

Endogenous (HMDB: HMDB0011561)

Animal

Animal (HMDB: HMDB0011561)

Exogenous

Food

Food (HMDB: HMDB0011561)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0011561)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0011561)

Cellular process

Cell signaling (HMDB: HMDB0011561)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0011561)

Metabolic pathway

Triacylglycerol Metabolism TG(10:0/14:0/14:0) (PathBank: SMP0006728)
Triacylglycerol Metabolism TG(10:0/14:0/14:1(9Z)) (PathBank: SMP0006732)
Triacylglycerol Metabolism TG(10:0/14:0/16:0) (PathBank: SMP0006736)
Triacylglycerol Metabolism TG(12:0/14:0/14:0) (PathBank: SMP0006739)
Triacylglycerol Metabolism TG(10:0/14:0/16:1(9Z)) (PathBank: SMP0006742)
Triacylglycerol Metabolism TG(12:0/14:0/14:1(9Z)) (PathBank: SMP0006746)
Triacylglycerol Metabolism TG(10:0/14:0/18:0) (PathBank: SMP0006752)
Triacylglycerol Metabolism TG(12:0/14:0/16:0) (PathBank: SMP0006755)
Triacylglycerol Metabolism TG(14:0/14:0/14:0) (PathBank: SMP0006757)
Triacylglycerol Metabolism TG(10:0/14:0/18:1(9Z)) (PathBank: SMP0006760)
Triacylglycerol Metabolism TG(12:0/14:0/16:1(9Z)) (PathBank: SMP0006764)
Triacylglycerol Metabolism TG(14:0/14:0/14:1(9Z)) (PathBank: SMP0006767)
Triacylglycerol Metabolism TG(14:0/14:0/15:0) (PathBank: SMP0006776)
Triacylglycerol Metabolism TG(14:0/14:0/15:1(9Z)) (PathBank: SMP0006782)
Triacylglycerol Metabolism TG(10:0/14:0/20:0) (PathBank: SMP0006790)
Triacylglycerol Metabolism TG(12:0/14:0/18:0) (PathBank: SMP0006793)
Triacylglycerol Metabolism TG(14:0/14:0/16:0) (PathBank: SMP0006795)
Triacylglycerol Metabolism TG(10:0/14:0/20:1(13Z)) (PathBank: SMP0006799)
Triacylglycerol Metabolism TG(12:0/14:0/18:1(9Z)) (PathBank: SMP0006804)
Triacylglycerol Metabolism TG(14:0/14:0/16:1(9Z)) (PathBank: SMP0006807)
Triacylglycerol Metabolism TG(10:0/14:0/22:0) (PathBank: SMP0006844)
Triacylglycerol Metabolism TG(12:0/14:0/20:0) (PathBank: SMP0006848)
Triacylglycerol Metabolism TG(14:0/14:0/18:0) (PathBank: SMP0006850)
Triacylglycerol Metabolism TG(12:0/14:0/20:1(13Z)) (PathBank: SMP0006861)
Triacylglycerol Metabolism TG(14:0/14:0/18:1(9Z)) (PathBank: SMP0006865)
Triacylglycerol Metabolism TG(10:0/14:0/24:0) (PathBank: SMP0006890)
Triacylglycerol Metabolism TG(12:0/14:0/22:0) (PathBank: SMP0006894)
Triacylglycerol Metabolism TG(14:0/14:0/20:0) (PathBank: SMP0006897)
Triacylglycerol Metabolism TG(10:0/14:0/25:0) (PathBank: SMP0006903)
Triacylglycerol Metabolism TG(10:0/14:0/26:0) (PathBank: SMP0006911)
Triacylglycerol Metabolism TG(12:0/14:0/24:0) (PathBank: SMP0006917)
Triacylglycerol Metabolism TG(14:0/14:0/22:0) (PathBank: SMP0006920)
Triacylglycerol Metabolism TG(10:0/14:0/28:0) (PathBank: SMP0006936)
Triacylglycerol Metabolism TG(12:0/14:0/26:0) (PathBank: SMP0006942)
Triacylglycerol Metabolism TG(14:0/14:0/24:0) (PathBank: SMP0006947)
Triacylglycerol Metabolism TG(10:0/14:0/30:0) (PathBank: SMP0006965)
Triacylglycerol Metabolism TG(12:0/14:0/28:0) (PathBank: SMP0006972)
Triacylglycerol Metabolism TG(14:0/14:0/26:0) (PathBank: SMP0006977)
Triacylglycerol Metabolism TG(12:0/14:0/30:0) (PathBank: SMP0007006)
Triacylglycerol Metabolism TG(14:0/14:0/28:0) (PathBank: SMP0007012)

Role

Biological role

Energy source (HMDB: HMDB0011561)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0011561)

Emulsifier (HMDB: HMDB0011561)

Physical Properties

State

Solid

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
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	38.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.312	31661259
DarkChem	[M-H]-	176.397	31661259
DeepCCS	[M+H]+	172.35	30932474
DeepCCS	[M-H]-	169.954	30932474
DeepCCS	[M-2H]-	203.088	30932474
DeepCCS	[M+Na]+	178.29	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	180.7	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	183.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MG(14:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC	3290.8	Standard polar	33892256
MG(14:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC	2238.9	Standard non polar	33892256
MG(14:0/0:0/0:0)	[H][C@](O)(CO)COC(=O)CCCCCCCCCCCCC	2343.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MG(14:0/0:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC[C@H](CO)O[Si](C)(C)C	2347.1	Semi standard non polar	33892256
MG(14:0/0:0/0:0),1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[Si](C)(C)C	2348.0	Semi standard non polar	33892256
MG(14:0/0:0/0:0),2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2424.9	Semi standard non polar	33892256
MG(14:0/0:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C	2598.5	Semi standard non polar	33892256
MG(14:0/0:0/0:0),1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[Si](C)(C)C(C)(C)C	2597.4	Semi standard non polar	33892256
MG(14:0/0:0/0:0),2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2910.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - MG(14:0/0:0/0:0) GC-MS (2 TMS) - 70eV, Positive	splash10-0ul0-9771100000-15227574671e1832f3ff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MG(14:0/0:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 10V, Positive-QTOF	splash10-00di-0009000000-a70c7a86edb95732b1c5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 20V, Positive-QTOF	splash10-00di-0009000000-a70c7a86edb95732b1c5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 40V, Positive-QTOF	splash10-0y9i-0096000000-2bc4726e8b2d35e9a2ec	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 10V, Negative-QTOF	splash10-0pb9-9066000000-2b7071d3149ba55aa58b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 20V, Negative-QTOF	splash10-0a4i-8090000000-00ff802ea96f008f69e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 40V, Negative-QTOF	splash10-0a4i-5980000000-ee1923e24b57e2d8775b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 10V, Positive-QTOF	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 20V, Positive-QTOF	splash10-00di-0009000000-dc7d52e79bdd38ca3703	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 40V, Positive-QTOF	splash10-0in0-0092000000-8a6a97c969ddf32f309a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 10V, Positive-QTOF	splash10-0gw0-2492000000-435bdfbc40290d8c095a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 20V, Positive-QTOF	splash10-070i-9241000000-2445944381479ba9150a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 40V, Positive-QTOF	splash10-0a4i-9000000000-462df3c36d3f9b60faa2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 10V, Positive-QTOF	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 20V, Positive-QTOF	splash10-0a4i-0009000000-01b38b16a8e019952d7b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MG(14:0/0:0/0:0) 40V, Positive-QTOF	splash10-052b-9005000000-f51a180507ed19254e6c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

All Tissues

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	28587349	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	28587349	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028274

KNApSAcK ID

Not Available

Chemspider ID

9132848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10957631

PDB ID

GYM

ChEBI ID

75536

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Monoglyceride lipase

General function:: Lipid transport and metabolism
Specific function:: Converts monoacylglycerides to free fatty acids and glycerol. Hydrolyzes the endocannabinoid 2-arachidonoylglycerol, and thereby contributes to the regulation of endocannabinoid signaling, nociperception and perception of pain (By similarity). Regulates the levels of fatty acids that serve as signaling molecules and promote cancer cell migration, invasion and tumor growth.
Gene Name:: MGLL
Uniprot ID:: Q99685
Molecular weight:: Not Available

Enzyme Details

2. Hormone-sensitive lipase

General function:: Involved in hydrolase activity
Specific function:: In adipose tissue and heart, it primarily hydrolyzes stored triglycerides to free fatty acids, while in steroidogenic tissues, it principally converts cholesteryl esters to free cholesterol for steroid hormone production.
Gene Name:: LIPE
Uniprot ID:: Q05469
Molecular weight:: 116596.715

Enzyme Details

3. 2-acylglycerol O-acyltransferase 2

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Has a preference toward monoacylglycerols containing unsaturated fatty acids in an order of C18:3 > C18:2 > C18:1 > C18:0. Plays a central role in absorption of dietary fat in the small intestine by catalyzing the resynthesis of triacylglycerol in enterocytes. May play a role in diet-induced obesity.
Gene Name:: MOGAT2
Uniprot ID:: Q3SYC2
Molecular weight:: 38195.285

Enzyme Details

4. 2-acylglycerol O-acyltransferase 1

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Probably not involved in absorption of dietary fat in the small intestine (By similarity).
Gene Name:: MOGAT1
Uniprot ID:: Q96PD6
Molecular weight:: 38812.19

Enzyme Details

5. 2-acylglycerol O-acyltransferase 3

General function:: Involved in transferase activity, transferring acyl groups other than amino-acyl groups
Specific function:: Catalyzes the formation of diacylglycerol from 2-monoacylglycerol and fatty acyl-CoA. Also able to catalyze the terminal step in triacylglycerol synthesis by using diacylglycerol and fatty acyl-CoA as substrates. Has a preference toward palmitoyl-CoA and oleoyl-CoA. May be involved in absorption of dietary fat in the small intestine by catalyzing the resynthesis of triacylglycerol in enterocytes.
Gene Name:: MOGAT3
Uniprot ID:: Q86VF5
Molecular weight:: 38729.84

Enzyme Details

6. Lysophosphatidic acid phosphatase type 6

General function:: Involved in acid phosphatase activity
Specific function:: Hydrolyzes lysophosphatidic acid to monoacylglycerol.
Gene Name:: ACP6
Uniprot ID:: Q9NPH0
Molecular weight:: 48853.955

Enzyme Details

7. Acylglycerol kinase, mitochondrial

General function:: Involved in NAD+ kinase activity
Specific function:: Lipid kinase that can phosphorylate both monoacylglycerol and diacylglycerol to form lysophosphatidic acid (LPA) and phosphatidic acid (PA), respectively. Does not phosphorylate sphingosine. Overexpression increases the formation and secretion of LPA, resulting in transactivation of EGFR and activation of the downstream MAPK signaling pathway, leading to increased cell growth
Gene Name:: AGK
Uniprot ID:: Q53H12
Molecular weight:: 47136.8

Enzyme Details

8. Ectonucleotide pyrophosphatase/phosphodiesterase family member 6

General function:: Involved in catalytic activity
Specific function:: Choline-specific glycerophosphodiester phosphodiesterase. The preferred substrate may be lysosphingomyelin (By similarity). Hydrolyzes lysophosphatidylcholine (LPC) to form monoacylglycerol and phosphorylcholine but not lysophosphatidic acid, showing it has a lysophospholipase C activity. Has a preference for LPC with short (12:0 and 14:0) or polyunsaturated (18:2 and 20:4) fatty acids. Also hydrolyzes glycerophosphorylcholine and sphingosylphosphorylcholine efficiently. Hydrolyzes the classical substrate for phospholipase C, p-nitrophenyl phosphorylcholine in vitro, while it does not hydrolyze the classical nucleotide phosphodiesterase substrate, p-nitrophenyl thymidine 5'-monophosphate. Does not hydrolyze diacyl phospholipids such as phosphatidylethanolamine, phosphatidylinositol, phosphatidylserine, phosphatidylglycerol and phosphatidic acid.
Gene Name:: ENPP6
Uniprot ID:: Q6UWR7
Molecular weight:: 50240.625

Showing metabocard for MG(14:0/0:0/0:0) (HMDB0011561)

MOL for HMDB0011561 (MG(14:0/0:0/0:0))

3D MOL for HMDB0011561 (MG(14:0/0:0/0:0))

3D SDF for HMDB0011561 (MG(14:0/0:0/0:0))

3D-SDF for HMDB0011561 (MG(14:0/0:0/0:0))

PDB for HMDB0011561 (MG(14:0/0:0/0:0))

3D PDB for HMDB0011561 (MG(14:0/0:0/0:0))

SMILES for HMDB0011561 (MG(14:0/0:0/0:0))

INCHI for HMDB0011561 (MG(14:0/0:0/0:0))

Structure for HMDB0011561 (MG(14:0/0:0/0:0))

3D Structure for HMDB0011561 (MG(14:0/0:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes