Showing metabocard for Diglycerol (MMDBc0000722)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:53:32 UTC
Update Date2022-08-31 06:11:36 UTC
Metabolite IDMMDBc0000722
Metabolite Identification
Common NameDiglycerol
Description3-(2,3-dihydroxypropoxy)propane-1,2-diol belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol. 3-(2,3-dihydroxypropoxy)propane-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f55dc692100>


  Mrv1652305062021442D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f55dc692100>

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3D SDF for #<Metabolite:0x00007f55dc692100>

  Mrv1652305062021442D          

 11 10  0  0  1  0            999 V2000
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000722

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(O)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2

> <INCHI_KEY>
GPLRAVKSCUXZTP-UHFFFAOYSA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.173

> <EXACT_MASS>
166.084123551

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.910161847725096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.516324473

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932367487284267

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.340333514105296

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9681937698390364

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
37.5221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxypropoxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f55dc692100>
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PDB for #<Metabolite:0x00007f55dc692100>
HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       9.242   0.624   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574  -0.916   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909  -0.916   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.907   0.624   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.577   0.624   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.574   0.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.909   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.908   1.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.241   1.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.243   1.394   0.000  0.00  0.00           C+0
CONECT    1    8    9                                                       
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    2    8   10                                                  
CONECT    7    3    9   11                                                  
CONECT    8    1    6                                                       
CONECT    9    1    7                                                       
CONECT   10    4    6                                                       
CONECT   11    5    7                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f55dc692100>
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SMILES for #<Metabolite:0x00007f55dc692100>
OCC(O)COCC(O)CO
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INCHI for #<Metabolite:0x00007f55dc692100>
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
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SynonymsNot Available
Molecular FormulaC6H14O5
Average Mass166.173
Monoisotopic Mass166.084123551
IUPAC Name3-(2,3-dihydroxypropoxy)propane-1,2-diol
Traditional Name3-(2,3-dihydroxypropoxy)propane-1,2-diol
CAS Registry NumberNot Available
SMILES
OCC(O)COCC(O)CO
InChI Identifier
InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2
InChI KeyGPLRAVKSCUXZTP-UHFFFAOYSA-N