MiMeDB: Showing metabocard for MG(10:0/0:0/0:0) (MMDBc0045183)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 13:36:28 UTC

Update Date

2024-04-30 20:24:45 UTC

Metabolite ID

MMDBc0045183

Metabolite Identification

Common Name

MG(10:0/0:0/0:0)

Description

MG(10:0/0:0/0:0) 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(10:0/0:0/0:0), in particular, consists of one decanoyl chain at the C-1 position.

Structure

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

HMDB0072866
     RDKit          3D
MG(10:0/0:0/0:0)
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0029    1.7417   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.3617   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    0.5064   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.8515    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.7038    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.0611    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.2133    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -1.0567    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.9355    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.2164   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.9455   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.8153   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.1402   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.2576   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1079   -0.8570   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    1.3451    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8707    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.3717   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.1458   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    1.6235   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691   -0.1766   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.1234   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    1.0380    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    1.1378   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.4096   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.4579    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -1.7322    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.1566    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.1103    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -0.4049   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.8665    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.7360    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.6064    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.7761    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.3062   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.8231    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.7258   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.8475   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.6698   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.8752    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.2617   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    1.6231    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.5501    2.0784 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
M  END

MG(10:0/0:0/0:0)
  Mrv1652303032023412D          

 18 17  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
M  END
> <DATABASE_ID>
MMDBc0045183

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3/t12-/m1/s1

> <INCHI_KEY>
LKUNXBRZDFMZOK-GFCCVEGCSA-N

> <FORMULA>
C13H26O4

> <MOLECULAR_WEIGHT>
246.347

> <EXACT_MASS>
246.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.645375617526742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl decanoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.414627889666667

> <ALOGPS_LOGS>
-2.51

> <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>
66.5015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072866
     RDKit          3D
MG(10:0/0:0/0:0)
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0029    1.7417   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.3617   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    0.5064   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.8515    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.7038    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.0611    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.2133    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -1.0567    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.9355    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.2164   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.9455   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.8153   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.1402   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.2576   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1079   -0.8570   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    1.3451    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8707    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.3717   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.1458   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    1.6235   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691   -0.1766   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.1234   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    1.0380    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    1.1378   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.4096   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.4579    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -1.7322    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.1566    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.1103    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -0.4049   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.8665    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.7360    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.6064    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.7761    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.3062   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.8231    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.7258   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.8475   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.6698   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.8752    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.2617   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    1.6231    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.5501    2.0784 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MG(10:0/0:0/0:0)                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0072866
HETATM    1  C1  UNL     1      -6.003   1.742  -1.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.450   0.362  -0.776  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.119   0.506  -0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.540  -0.852   0.280  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.244  -0.704   1.033  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.220   0.061   0.259  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.076   0.213   0.993  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.763  -1.057   1.343  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.143  -1.935   0.199  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.048  -1.216  -0.726  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.677  -0.946  -1.898  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.333  -0.815  -0.340  1.00  0.00           O  
HETATM   13  C11 UNL     1       4.147  -0.140  -1.279  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.466   0.258  -0.645  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.108  -0.857  -0.179  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.267   1.345   0.389  1.00  0.00           C  
HETATM   17  O4  UNL     1       4.504   0.871   1.435  1.00  0.00           O  
HETATM   18  H1  UNL     1      -5.742   2.372  -0.194  1.00  0.00           H  
HETATM   19  H2  UNL     1      -5.474   2.146  -1.930  1.00  0.00           H  
HETATM   20  H3  UNL     1      -7.097   1.624  -1.199  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.169  -0.177  -0.139  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.248  -0.123  -1.746  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.307   1.038   0.931  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.454   1.138  -0.632  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.308  -1.410  -0.656  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.243  -1.458   0.875  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.867  -1.732   1.285  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.444  -0.157   1.997  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.596   1.110   0.090  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.106  -0.405  -0.745  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.777   0.867   0.438  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.151   0.736   1.951  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.172  -1.606   2.106  1.00  0.00           H  
HETATM   34  H17 UNL     1       1.715  -0.776   1.865  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.273  -2.306  -0.373  1.00  0.00           H  
HETATM   36  H19 UNL     1       1.659  -2.823   0.602  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.626   0.726  -1.692  1.00  0.00           H  
HETATM   38  H21 UNL     1       4.343  -0.848  -2.124  1.00  0.00           H  
HETATM   39  H22 UNL     1       6.097   0.670  -1.476  1.00  0.00           H  
HETATM   40  H23 UNL     1       6.193  -0.875   0.811  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.864   2.262  -0.074  1.00  0.00           H  
HETATM   42  H25 UNL     1       6.282   1.623   0.787  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.249   1.550   2.078  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   37   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41   42
CONECT   17   43
END

HMDB0072866
     RDKit          3D
MG(10:0/0:0/0:0)
 43 42  0  0  0  0  0  0  0  0999 V2000
   -6.0029    1.7417   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4500    0.3617   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    0.5064   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.8515    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.7038    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.0611    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.2133    0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -1.0567    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -1.9355    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -1.2164   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -0.9455   -1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -0.8153   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -0.1402   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655    0.2576   -0.6448 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1079   -0.8570   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    1.3451    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.8707    1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7421    2.3717   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4740    2.1458   -1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970    1.6235   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691   -0.1766   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483   -0.1234   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    1.0380    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    1.1378   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.4096   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433   -1.4579    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -1.7322    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -0.1566    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    1.1103    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059   -0.4049   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    0.8665    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.7360    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -1.6064    2.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -0.7761    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -2.3062   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.8231    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.7258   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.8475   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974    0.6698   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1931   -0.8752    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.2617   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    1.6231    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    1.5501    2.0784 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
M  END

Synonyms

Value	Source
3-Capryl-sn-glycerol	ChEBI
MG (0:0/0:0/10:0)	ChEBI
(2R)-2,3-Dihydroxypropyl decanoic acid	Generator, HMDB

Molecular Formula

C₁₃H₂₆O₄

Average Mass

246.347

Monoisotopic Mass

246.183109317

IUPAC Name

(2R)-2,3-dihydroxypropyl decanoate

Traditional Name

(2R)-2,3-dihydroxypropyl decanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14/h12,14-15H,2-11H2,1H3/t12-/m1/s1

InChI Key

LKUNXBRZDFMZOK-GFCCVEGCSA-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

3-acyl-sn-glycerol (CHEBI:75526 )
1-monocaprylglycerol (CHEBI:75526 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.75 g/L	ALOGPS
logP	3.01	ALOGPS
logP	2.41	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	66.5 m³·mol⁻¹	ChemAxon
Polarizability	29.65 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 (2 TMS) - 70eV, Positive	splash10-0zor-9542000000-8818d98a16694294ce33	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-88f42c8da49ef7958197	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-88f42c8da49ef7958197	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0e02-0690000000-7dd990641b60adbf47a5	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-9660000000-28831421849115214d57	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kml-8900000000-8404eaea51be2a588aa5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3900000000-eb3c93b693a75df5d4d4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-96c5f5c185fbb41bda68	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-96c5f5c185fbb41bda68	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9050000000-e92e4a5d49140f7e0714	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-bdc88c27094f77f07971	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-bdc88c27094f77f07971	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0afs-0890000000-9cf61f41296b06353d54	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056s-5980000000-93da7815df5441af57ba	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9310000000-dc4013ed44a1a34e4fd9	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-afb5c8f3d77053d165e1	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0072866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB044867

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

3085401

PDB ID

Not Available

ChEBI ID

75526

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. doi: 10.1042/bj0900140. [PubMed:5832283 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. doi: 10.1096/fasebj.11.1.9034165. [PubMed:9034165 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. doi: 10.1038/sj.ejcn.1601470. [PubMed:12494309 ]
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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for MG(10:0/0:0/0:0) (MMDBc0045183)

MOL for #<Metabolite:0x00007fdb702ebcf8>

3D MOL for #<Metabolite:0x00007fdb702ebcf8>

3D SDF for #<Metabolite:0x00007fdb702ebcf8>

3D-SDF for #<Metabolite:0x00007fdb702ebcf8>

PDB for #<Metabolite:0x00007fdb702ebcf8>

3D PDB for #<Metabolite:0x00007fdb702ebcf8>

SMILES for #<Metabolite:0x00007fdb702ebcf8>

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Structure for #<Metabolite:0x00007fdb702ebcf8>

3D Structure for #<Metabolite:0x00007fdb702ebcf8>