MiMeDB: Showing metabocard for 1,2-dioleoylglycerol (MMDBc0033066)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:33:14 UTC

Update Date

2022-08-31 22:25:35 UTC

Metabolite ID

MMDBc0033066

Metabolite Identification

Common Name

1,2-dioleoylglycerol

Description

1,2-Dioleoylglycerol is a diacylglycerol (DG).It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis. Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol. Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase.Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241222282D          

 44 43  0  0  1  0            999 V2000
    8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv0541 02241222282D          

 44 43  0  0  1  0            999 V2000
    8.9941   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5665   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033066

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-

> <INCHI_KEY>
AFSHUZFNMVJNKX-CLFAGFIQSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
620.986

> <EXACT_MASS>
620.537975414

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
80.99104122626909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
188.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-diolein

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      16.789 -12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.123 -12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.456 -12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.124 -12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.457 -12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.791 -12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.125 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.458 -12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.792 -12.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.792 -10.463   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.126 -12.773   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      31.459 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.793 -12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.793 -14.313   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.127 -15.083   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.127 -12.003   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.461 -12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      35.461 -14.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      36.794 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.128 -12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.462 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.795 -12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.129 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.463 -12.773   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.796 -12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.130 -12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.130 -14.313   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      44.796 -15.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      43.463 -14.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.129 -15.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.795 -14.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.462 -15.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.128 -14.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.794 -15.083   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.794 -16.623   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.789 -14.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.123 -15.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.456 -14.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.790 -15.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.124 -14.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.457 -15.083   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.791 -14.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.125 -15.083   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    1   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

Synonyms

Value	Source
1,2-Di-(9Z-octadecenoyl)-glycerol	ChEBI
1,2-Diolein	ChEBI
9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	ChEBI
9-Octadecenoate (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	Generator

Molecular Formula

C₃₉H₇₂O₅

Average Mass

620.986

Monoisotopic Mass

620.537975414

IUPAC Name

1-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

1,2-diolein

CAS Registry Number

2442-61-7

SMILES

CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-

InChI Key

AFSHUZFNMVJNKX-CLFAGFIQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diglyceride (CHEBI:52323 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.26	ALOGPS
logP	13.06	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	80.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00y0-1059006000-3019689598fb8240d444	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-3098021000-1a5a34a6735d5abcc767	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0109-3094330000-6bade453f84b10c69ae6	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02ar-0094003000-9146bd1b0359fb8c9ea4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-1092000000-3355e19130f89cffb94d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-2090000000-3b7e3e27a7543c24cac0	2015-09-15	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	2	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5497164

PDB ID

Not Available

ChEBI ID

52323

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for 1,2-dioleoylglycerol (MMDBc0033066)

MOL for #<Metabolite:0x00007fed1489e168>

3D MOL for #<Metabolite:0x00007fed1489e168>

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3D-SDF for #<Metabolite:0x00007fed1489e168>

PDB for #<Metabolite:0x00007fed1489e168>

3D PDB for #<Metabolite:0x00007fed1489e168>

SMILES for #<Metabolite:0x00007fed1489e168>

INCHI for #<Metabolite:0x00007fed1489e168>

Structure for #<Metabolite:0x00007fed1489e168>

3D Structure for #<Metabolite:0x00007fed1489e168>