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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:48 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032437

Secondary Accession Numbers

HMDB32437

Metabolite Identification

Common Name

Monoglyceride citrate

Description

Monoglyceride citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a small amount of articles have been published on Monoglyceride citrate.

Structure

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

HMDB0032437
     RDKit          3D
Monoglyceride citrate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.3968   -1.1854   -2.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.0168   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.8606   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.4424   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.6054    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.6486    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.2096   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2163   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    0.4791   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    0.0059   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.9781   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.9801    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.9364    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3444    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1842    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.1255    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.8164    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.6796    2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.9592   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.3893   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.7220    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4753    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.9881    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.7780   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.9699   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6540   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.2080    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.8232    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.1682    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.5401   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.5767    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.4826    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv0541 05061306312D          

 18 17  0  0  0  0            999 V2000
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  4  1  0  0  0  0
 18  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032437

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
VQENOYXMFIFHCY-UHFFFAOYSA-N

> <FORMULA>
C9H14O9

> <MOLECULAR_WEIGHT>
266.2021

> <EXACT_MASS>
266.063782046

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.09944915292893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-1.97

> <JCHEM_LOGP>
-2.49723035

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0491118426875605

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.225824578971017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843448228606

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
52.6478

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032437
     RDKit          3D
Monoglyceride citrate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.3968   -1.1854   -2.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.0168   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.8606   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.4424   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.6054    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.6486    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.2096   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2163   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    0.4791   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    0.0059   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.9781   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.9801    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.9364    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3444    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1842    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.1255    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.8164    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.6796    2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.9592   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.3893   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.7220    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4753    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.9881    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.7780   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.9699   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6540   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.2080    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.8232    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.1682    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.5401   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.5767    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.4826    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.312   2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.312   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.646   5.184   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.978   5.184   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.311   3.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.978  -0.564   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.288   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.208   3.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.977   1.334   0.000  0.00  0.00           O+0
CONECT    1    6    9                                                       
CONECT    2    7    9                                                       
CONECT    3    5   10                                                       
CONECT    4    5   18                                                       
CONECT    5    3    4   11                                                  
CONECT    6    1   12   13                                                  
CONECT    7    2   14   18                                                  
CONECT    8    9   15   16                                                  
CONECT    9    1    2    8   17                                             
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0032437
HETATM    1  O1  UNL     1      -3.397  -1.185  -2.113  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.512  -0.017  -1.694  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.232   0.861  -2.526  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.944   0.442  -0.423  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.189  -0.605   0.325  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.112  -1.649   0.580  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.033  -1.210  -0.398  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.002  -0.216  -0.777  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.219   0.479  -1.804  1.00  0.00           O  
HETATM   10  O5  UNL     1       1.172   0.006  -0.095  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.131   0.978  -0.507  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.294   0.980   0.440  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.209   1.936   0.008  1.00  0.00           O  
HETATM   14  C8  UNL     1       4.005  -0.344   0.494  1.00  0.00           C  
HETATM   15  O7  UNL     1       5.070  -0.184   1.410  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.741  -0.125   1.662  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.905   0.816   1.724  1.00  0.00           O  
HETATM   18  O9  UNL     1      -2.210  -0.680   2.842  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.228   0.959  -2.292  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.387   1.389  -0.561  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.821   0.722   0.234  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.860  -2.475   0.127  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.606  -1.988   0.303  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.322  -1.778  -1.290  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.658   1.970  -0.566  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.534   0.654  -1.505  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.925   1.208   1.465  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.809   2.823   0.047  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.353  -1.168   0.843  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.469  -0.540  -0.484  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.899  -0.577   1.085  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.808  -1.483   2.881  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6    7   16
CONECT    6   22
CONECT    7    8   23   24
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   25   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   14   15   29   30
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0032437
     RDKit          3D
Monoglyceride citrate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.3968   -1.1854   -2.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5119   -0.0168   -1.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323    0.8606   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.4424   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.6054    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117   -1.6486    0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.2096   -0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.2163   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    0.4791   -1.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    0.0059   -0.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.9781   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.9801    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    1.9364    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054   -0.3444    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -0.1842    1.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.1255    1.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053    0.8164    1.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -0.6796    2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280    0.9592   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.3893   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8205    0.7220    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4753    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -1.9881    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -1.7780   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581    1.9699   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6540   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250    1.2080    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.8232    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -1.1682    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.5401   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8991   -0.5767    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -1.4826    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Monoglyceride citric acid	Generator
Citric acid monoglyceride	HMDB
Citric acid, ester with glycerol	HMDB
Citric acid, monoester with glycerol	HMDB
2-[2-(2,3-Dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioate	Generator

Chemical Formula

C₉H₁₄O₉

Average Molecular Weight

266.2021

Monoisotopic Molecular Weight

266.063782046

IUPAC Name

2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

Traditional Name

2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

CAS Registry Number

36291-32-4

SMILES

OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H14O9/c10-3-5(11)4-18-7(14)2-9(17,8(15)16)1-6(12)13/h5,10-11,17H,1-4H2,(H,12,13)(H,15,16)

InChI Key

VQENOYXMFIFHCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
1-acyl-sn-glycerol
Monoradylglycerol
Monoacylglycerol
Fatty acid ester
Glycerolipid
Alpha-hydroxy acid
Fatty acyl
Hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032437)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032437)

Source

Endogenous

Endogenous (HMDB: HMDB0032437)

Animal

Animal (HMDB: HMDB0032437)

Exogenous

Food

Food (HMDB: HMDB0032437)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032437)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032437)

Cellular process

Cell signaling (HMDB: HMDB0032437)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032437)

Role

Biological role

Energy source (HMDB: HMDB0032437)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032437)

Emulsifier (HMDB: HMDB0032437)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	239 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.5	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	52.65 m³·mol⁻¹	ChemAxon
Polarizability	23.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	162.645	31661259
DarkChem	[M-H]-	157.114	31661259
DeepCCS	[M+H]+	151.943	30932474
DeepCCS	[M-H]-	149.585	30932474
DeepCCS	[M-2H]-	183.102	30932474
DeepCCS	[M+Na]+	158.854	30932474
AllCCS	[M+H]+	155.5	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	158.4	32859911
AllCCS	[M+Na]+	159.3	32859911
AllCCS	[M-H]-	154.6	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monoglyceride citrate	OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O	3709.2	Standard polar	33892256
Monoglyceride citrate	OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O	1656.3	Standard non polar	33892256
Monoglyceride citrate	OCC(O)COC(=O)CC(O)(CC(O)=O)C(O)=O	2268.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monoglyceride citrate,1TMS,isomer #1	C[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O	2198.9	Semi standard non polar	33892256
Monoglyceride citrate,1TMS,isomer #2	C[Si](C)(C)OC(CO)COC(=O)CC(O)(CC(=O)O)C(=O)O	2219.0	Semi standard non polar	33892256
Monoglyceride citrate,1TMS,isomer #3	C[Si](C)(C)OC(CC(=O)O)(CC(=O)OCC(O)CO)C(=O)O	2220.4	Semi standard non polar	33892256
Monoglyceride citrate,1TMS,isomer #4	C[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O	2202.4	Semi standard non polar	33892256
Monoglyceride citrate,1TMS,isomer #5	C[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)OCC(O)CO	2161.8	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C	2250.1	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O[Si](C)(C)C	2168.8	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #2	C[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O	2241.1	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #3	C[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O	2204.4	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #4	C[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C	2212.1	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #5	C[Si](C)(C)OC(CO)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O	2254.8	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(CO)O[Si](C)(C)C)C(=O)O	2225.4	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)OCC(CO)O[Si](C)(C)C	2222.8	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(CC(=O)OCC(O)CO)(O[Si](C)(C)C)C(=O)O	2197.8	Semi standard non polar	33892256
Monoglyceride citrate,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)OCC(O)CO)O[Si](C)(C)C	2193.7	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2260.9	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(CC(=O)OCC(O)CO)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2166.0	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #2	C[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2198.7	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #3	C[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2225.4	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #4	C[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	2186.8	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #5	C[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2204.1	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #6	C[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2187.9	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC(CC(=O)OCC(CO)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O	2188.0	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C	2209.8	Semi standard non polar	33892256
Monoglyceride citrate,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(CO)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2195.1	Semi standard non polar	33892256
Monoglyceride citrate,4TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2200.3	Semi standard non polar	33892256
Monoglyceride citrate,4TMS,isomer #2	C[Si](C)(C)OCC(COC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2207.8	Semi standard non polar	33892256
Monoglyceride citrate,4TMS,isomer #3	C[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2187.9	Semi standard non polar	33892256
Monoglyceride citrate,4TMS,isomer #4	C[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2178.8	Semi standard non polar	33892256
Monoglyceride citrate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(CC(=O)OCC(CO)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2193.5	Semi standard non polar	33892256
Monoglyceride citrate,5TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2201.5	Semi standard non polar	33892256
Monoglyceride citrate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O	2466.8	Semi standard non polar	33892256
Monoglyceride citrate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)COC(=O)CC(O)(CC(=O)O)C(=O)O	2492.4	Semi standard non polar	33892256
Monoglyceride citrate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)OCC(O)CO)C(=O)O	2463.7	Semi standard non polar	33892256
Monoglyceride citrate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O	2467.8	Semi standard non polar	33892256
Monoglyceride citrate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)OCC(O)CO	2451.4	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C	2701.0	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O[Si](C)(C)C(C)(C)C	2686.3	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O	2683.4	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2690.0	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2691.8	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CO)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O	2706.1	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)C(=O)O	2708.1	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(O)(CC(=O)O)CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C	2709.3	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)OCC(O)CO)(O[Si](C)(C)C(C)(C)C)C(=O)O	2672.9	Semi standard non polar	33892256
Monoglyceride citrate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)OCC(O)CO)O[Si](C)(C)C(C)(C)C	2662.8	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2922.8	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)OCC(O)CO)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2870.8	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2917.0	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2916.5	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O	2897.3	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2888.4	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2895.0	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O	2906.9	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)(CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2903.4	Semi standard non polar	33892256
Monoglyceride citrate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2904.0	Semi standard non polar	33892256
Monoglyceride citrate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3106.0	Semi standard non polar	33892256
Monoglyceride citrate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3097.0	Semi standard non polar	33892256
Monoglyceride citrate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3091.5	Semi standard non polar	33892256
Monoglyceride citrate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)COC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3087.2	Semi standard non polar	33892256
Monoglyceride citrate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)OCC(CO)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3084.5	Semi standard non polar	33892256
Monoglyceride citrate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3265.0	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 - Monoglyceride citrate GC-MS (5 TMS) - 70eV, Positive	splash10-03di-5369177000-d6990eafe3f32b8e5d6a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monoglyceride citrate 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 - Monoglyceride citrate 10V, Positive-QTOF	splash10-001i-0090000000-5f2a82f15a4c1a53575d	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 20V, Positive-QTOF	splash10-001i-0090000000-5f2a82f15a4c1a53575d	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 40V, Positive-QTOF	splash10-01aq-0690000000-d2b46536280040b6bc4e	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 10V, Positive-QTOF	splash10-00di-0090000000-ec45378bbdd1563197b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 20V, Positive-QTOF	splash10-00di-0090000000-ec45378bbdd1563197b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 40V, Positive-QTOF	splash10-006t-9050000000-5f6d2c059844e33561ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 10V, Negative-QTOF	splash10-004i-0900000000-a46aee1dd84f4a9be227	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 20V, Negative-QTOF	splash10-004i-2900000000-fa6ae7c0b6f8ce64c36a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 40V, Negative-QTOF	splash10-0a4r-9400000000-b083cfb866dea0e8205c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 10V, Positive-QTOF	splash10-05r0-0960000000-c4483449dd144341c69c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 20V, Positive-QTOF	splash10-00or-7900000000-d3dcc4603720f8be3e8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 40V, Positive-QTOF	splash10-06r2-9100000000-2ac97cc124d61cbcb832	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 10V, Positive-QTOF	splash10-001i-0090000000-a1f42108b866f8ef968d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 20V, Positive-QTOF	splash10-001i-0090000000-a1f42108b866f8ef968d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monoglyceride citrate 40V, Positive-QTOF	splash10-00ow-0890000000-af949d4b717b7c88f7e4	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009907

KNApSAcK ID

Not Available

Chemspider ID

2298434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3033853

PDB ID

Not Available

ChEBI ID

166458

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 ]
(). EAFUS: Everything Added to Food in the United States.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Monoglyceride citrate (HMDB0032437)

MOL for HMDB0032437 (Monoglyceride citrate)

3D MOL for HMDB0032437 (Monoglyceride citrate)

3D SDF for HMDB0032437 (Monoglyceride citrate)

3D-SDF for HMDB0032437 (Monoglyceride citrate)

PDB for HMDB0032437 (Monoglyceride citrate)

3D PDB for HMDB0032437 (Monoglyceride citrate)

SMILES for HMDB0032437 (Monoglyceride citrate)

INCHI for HMDB0032437 (Monoglyceride citrate)

Structure for HMDB0032437 (Monoglyceride citrate)

3D Structure for HMDB0032437 (Monoglyceride citrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra