MiMeDB: Showing metabocard for MG(12:0/0:0/0:0) (MMDBc0045184)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 13:36:32 UTC

Update Date

2024-04-30 20:24:46 UTC

Metabolite ID

MMDBc0045184

Metabolite Identification

Common Name

MG(12:0/0:0/0:0)

Description

MG(12:0/0:0/0:0) 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(12:0/0:0/0:0), in particular, consists of one dodecanoyl chain at the C-1 position.

Structure

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

HMDB0072863
     RDKit          3D
MG(12:0/0:0/0:0)
 49 48  0  0  0  0  0  0  0  0999 V2000
    8.1372   -1.1927    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.6493    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    0.1921   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.8128   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.2720   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.4300    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.6829    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1215    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.6996   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.2474   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.2336   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.9271   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.1793   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453    0.2549    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.9541    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.0276    0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2028   -0.7949    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.8637   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -1.5584   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838   -1.4876   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.3572    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879   -2.0783    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    0.0090    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.4693    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -0.4380   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    0.9968   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.4146   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    1.5213    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.9014   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.8720    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.1221    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.0039   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -1.3690   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.3253    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.5348    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.9465    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6075   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.1379   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9448   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.8615    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -0.4812    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.4119   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.7195    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    1.5106   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130    0.5326    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -1.3970    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649   -1.5682   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.1890   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -2.3926   -0.3990 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  1
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END


  Mrv1652303032023412D          

 20 19  0  0  1  0            999 V2000
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.9849    0.0000 H   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  1  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 14 20  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0045184

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1

> <INCHI_KEY>
ARIWANIATODDMH-CQSZACIVSA-N

> <FORMULA>
C15H30O4

> <MOLECULAR_WEIGHT>
274.3963

> <EXACT_MASS>
274.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72050659883034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.303765219666667

> <ALOGPS_LOGS>
-3.49

> <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>
75.70349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0072863
     RDKit          3D
MG(12:0/0:0/0:0)
 49 48  0  0  0  0  0  0  0  0999 V2000
    8.1372   -1.1927    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.6493    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    0.1921   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.8128   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.2720   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.4300    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.6829    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1215    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.6996   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.2474   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.2336   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.9271   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.1793   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453    0.2549    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.9541    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.0276    0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2028   -0.7949    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.8637   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -1.5584   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838   -1.4876   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.3572    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879   -2.0783    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    0.0090    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.4693    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -0.4380   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    0.9968   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.4146   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    1.5213    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.9014   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.8720    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.1221    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.0039   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -1.3690   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.3253    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.5348    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.9465    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6075   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.1379   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9448   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.8615    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -0.4812    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.4119   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.7195    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    1.5106   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130    0.5326    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -1.3970    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649   -1.5682   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.1890   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -2.3926   -0.3990 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  1
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.762  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.095  -5.898   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.428  -4.358   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.761  -5.898   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      30.428  -7.438   0.000  0.00  0.00           H+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   15                                                       
CONECT   12   14   16                                                       
CONECT   13   14   19                                                       
CONECT   14   12   13   17   20                                             
CONECT   15   11   18   19                                                  
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   13   15                                                       
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0072863
HETATM    1  C1  UNL     1       8.137  -1.193   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.752  -0.649   0.567  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.294   0.192  -0.588  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.939   0.813  -0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.927  -0.272  -0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.566   0.430   0.042  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.577  -0.683   0.237  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.207  -0.122   0.474  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.217   0.700  -0.713  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.593   1.247  -0.474  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.662   0.234  -0.269  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.956   0.927  -0.053  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.989   2.179  -0.069  1.00  0.00           O  
HETATM   14  O2  UNL     1      -5.145   0.255   0.167  1.00  0.00           O  
HETATM   15  C13 UNL     1      -6.376   0.954   0.371  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.483  -0.028   0.583  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.203  -0.795   1.688  1.00  0.00           O  
HETATM   18  C15 UNL     1      -7.623  -0.864  -0.672  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.463  -1.558  -0.944  1.00  0.00           O  
HETATM   20  H1  UNL     1       8.084  -1.488  -0.897  1.00  0.00           H  
HETATM   21  H2  UNL     1       8.839  -0.357   0.360  1.00  0.00           H  
HETATM   22  H3  UNL     1       8.388  -2.078   0.792  1.00  0.00           H  
HETATM   23  H4  UNL     1       6.891   0.009   1.443  1.00  0.00           H  
HETATM   24  H5  UNL     1       6.089  -1.469   0.838  1.00  0.00           H  
HETATM   25  H6  UNL     1       6.196  -0.438  -1.518  1.00  0.00           H  
HETATM   26  H7  UNL     1       7.035   0.997  -0.760  1.00  0.00           H  
HETATM   27  H8  UNL     1       4.719   1.415  -1.289  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.953   1.521   0.485  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.781  -0.901  -1.061  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.176  -0.872   0.709  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.609   1.122   0.901  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.323   1.004  -0.874  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.609  -1.369  -0.639  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.837  -1.325   1.116  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.163   0.535   1.367  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.531  -0.946   0.665  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.443   1.608  -0.833  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.222   0.138  -1.658  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.924   1.945  -1.254  1.00  0.00           H  
HETATM   40  H21 UNL     1      -1.535   1.862   0.471  1.00  0.00           H  
HETATM   41  H22 UNL     1      -2.480  -0.481   0.569  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.746  -0.412  -1.192  1.00  0.00           H  
HETATM   43  H24 UNL     1      -6.287   1.719   1.151  1.00  0.00           H  
HETATM   44  H25 UNL     1      -6.547   1.511  -0.597  1.00  0.00           H  
HETATM   45  H26 UNL     1      -8.413   0.533   0.754  1.00  0.00           H  
HETATM   46  H27 UNL     1      -6.429  -1.397   1.561  1.00  0.00           H  
HETATM   47  H28 UNL     1      -8.465  -1.568  -0.512  1.00  0.00           H  
HETATM   48  H29 UNL     1      -7.826  -0.189  -1.528  1.00  0.00           H  
HETATM   49  H30 UNL     1      -6.420  -2.393  -0.399  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   43   44
CONECT   16   17   18   45
CONECT   17   46
CONECT   18   19   47   48
CONECT   19   49
END

HMDB0072863
     RDKit          3D
MG(12:0/0:0/0:0)
 49 48  0  0  0  0  0  0  0  0999 V2000
    8.1372   -1.1927    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -0.6493    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    0.1921   -0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391    0.8128   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.2720   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    0.4300    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.6829    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1215    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    0.6996   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    1.2474   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622    0.2336   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.9271   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889    2.1793   -0.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1453    0.2549    0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3762    0.9541    0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4833   -0.0276    0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2028   -0.7949    1.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -0.8637   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630   -1.5584   -0.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0838   -1.4876   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8386   -0.3572    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879   -2.0783    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    0.0090    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.4693    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -0.4380   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    0.9968   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    1.4146   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    1.5213    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -0.9014   -1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758   -0.8720    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    1.1221    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    1.0039   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -1.3690   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374   -1.3253    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.5348    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306   -0.9465    0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.6075   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.1379   -1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239    1.9448   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    1.8615    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -0.4812    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.4119   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868    1.7195    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    1.5106   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130    0.5326    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -1.3970    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649   -1.5682   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8258   -0.1890   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -2.3926   -0.3990 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  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  1
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END

Synonyms

Value	Source
3-Dodecanoyl-sn-glycerol	ChEBI
MG (0:0/0:0/12:0)	ChEBI

Molecular Formula

C₁₅H₃₀O₄

Average Mass

274.3963

Monoisotopic Mass

274.214409448

IUPAC Name

(2R)-2,3-dihydroxypropyl dodecanoate

Traditional Name

(2R)-2,3-dihydroxypropyl dodecanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1

InChI Key

ARIWANIATODDMH-CQSZACIVSA-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

laurate ester (CHEBI:75528 )
1-monolauroylglycerol (CHEBI:75528 )
3-acyl-sn-glycerol (CHEBI:75528 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	3.84	ALOGPS
logP	3.3	ChemAxon
logS	-3.5	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	14	ChemAxon
Refractivity	75.7 m³·mol⁻¹	ChemAxon
Polarizability	33.72 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	splash10-0zmi-9852100000-ca5e7bc8320920879918	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 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	splash10-0006-0090000000-18957555010d929fa1be	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-18957555010d929fa1be	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-14o6-0290000000-5b44218ba9b16697dddd	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-1b17a9a4ce71793b7edb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0090000000-1b17a9a4ce71793b7edb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9050000000-4d31a81a800a7992ad5b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05gi-9660000000-bbf440b28c3ddcc86e1d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-008c-9800000000-5d65d9cfd77a930eb807	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2900000000-b8c2887b3f8a653d889c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-3890000000-798546e41efff94ae55b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-9420000000-fdcd45fa52c38ad9815c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3491998438ed51f77ec3	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-c63656e57d55fa52319c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-c63656e57d55fa52319c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pf0-0390000000-d105906d51f0db9000ea	2021-09-24	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

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0072863

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB044864

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

71598538

PDB ID

1QW

ChEBI ID

75528

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 ]
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Showing metabocard for MG(12:0/0:0/0:0) (MMDBc0045184)

MOL for #<Metabolite:0x00007fecf7bf8e20>

3D MOL for #<Metabolite:0x00007fecf7bf8e20>

3D SDF for #<Metabolite:0x00007fecf7bf8e20>

3D-SDF for #<Metabolite:0x00007fecf7bf8e20>

PDB for #<Metabolite:0x00007fecf7bf8e20>

3D PDB for #<Metabolite:0x00007fecf7bf8e20>

SMILES for #<Metabolite:0x00007fecf7bf8e20>

INCHI for #<Metabolite:0x00007fecf7bf8e20>

Structure for #<Metabolite:0x00007fecf7bf8e20>

3D Structure for #<Metabolite:0x00007fecf7bf8e20>