Hmdb loader

Showing metabocard for cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate (HMDB0032200)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:27 UTC
Update Date2022-03-07 02:53:16 UTC
HMDB IDHMDB0032200
Secondary Accession Numbers
  • HMDB32200
Metabolite Identification
Common Namecis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
Descriptioncis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate.
Structure
Data?1563862230
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)


  Mrv0541 05061306242D          

 13 13  0  0  0  0            999 V2000
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

HMDB0032200
     RDKit          3D
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8398    0.7446   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.1054    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.3038   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.2263   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.8558    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.0331   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.7140   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -2.1778   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.1255    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    1.0694    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.6528   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.4734    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.5313   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.1146   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.8932   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    1.7597   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.9942    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.4537    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.0435   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.4918   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -2.4317   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -2.7748   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -2.4808    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.8644    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.4410    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4259   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    0.2973   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.2659    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    1.4602    0.8114 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END
Download

3D SDF for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)


  Mrv0541 05061306242D          

 13 13  0  0  0  0            999 V2000
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165    4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070    1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    3.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032200

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CC1(C)OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3

> <INCHI_KEY>
GSIXJEIRJVOUFB-UHFFFAOYSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.2209

> <EXACT_MASS>
188.104859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.715451058989682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
1.1142628593333337

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062863257677821

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
46.56690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

HMDB0032200
     RDKit          3D
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8398    0.7446   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    0.1054    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.3038   -0.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.2263   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.8558    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -0.0331   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -0.7140   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7191   -2.1778   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.1255    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591    1.0694    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    0.6528   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.4734    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3154   -0.5313   -0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.1146   -0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.8932   -1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    1.7597   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -0.9942    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.4537    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.0435   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.4918   -1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -2.4317   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -2.7748   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -2.4808    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    1.8644    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925    1.4410    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519    1.4259   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883    0.2973   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.2659    1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    1.4602    0.8114 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END
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PDB for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

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       2.798   2.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.991   7.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.093   2.149   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.132   3.556   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931   5.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.467   6.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.467   3.556   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.799   5.096   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.466   2.786   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.931   4.032   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.561   4.802   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    7                                                            
CONECT    3    9                                                            
CONECT    4    1   11                                                       
CONECT    5    8    9                                                       
CONECT    6    7   12                                                       
CONECT    7    2    6   13                                                  
CONECT    8    5   10   11                                                  
CONECT    9    3    5   12   13                                             
CONECT   10    8                                                            
CONECT   11    4    8                                                       
CONECT   12    6    9                                                       
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

COMPND    HMDB0032200
HETATM    1  C1  UNL     1       4.840   0.745  -0.513  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.641   0.105   0.135  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.475   0.304  -0.640  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.284  -0.226  -0.176  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.304  -0.856   0.910  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.030  -0.033  -0.975  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.079  -0.714  -0.222  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.719  -2.178  -0.098  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.226  -0.125   1.037  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.859   1.069   0.741  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.832   0.653  -0.347  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.180   0.473   0.317  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.315  -0.531  -0.832  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.716   0.115  -0.355  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.591   0.893  -1.592  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.003   1.760  -0.061  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.821  -0.994   0.158  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.514   0.454   1.178  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.121   1.043  -1.118  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.147  -0.492  -1.973  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.186  -2.432  -0.671  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.574  -2.775  -0.514  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.563  -2.481   0.950  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.176   1.864   0.423  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.392   1.441   1.654  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.952   1.426  -1.119  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.988   0.297  -0.399  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.156  -0.266   1.143  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.418   1.460   0.811  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8    9   13
CONECT    8   21   22   23
CONECT    9   10
CONECT   10   11   24   25
CONECT   11   12   13   26
CONECT   12   27   28   29
END
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SMILES for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

CCOC(=O)CC1(C)OCC(C)O1
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INCHI for HMDB0032200 (cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate)

InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
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Synonyms
ValueSource
cis- And trans-ethyl 2,4-dimethyl-1,3-dioxolane-2-acetic acidGenerator
1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl esterHMDB
Acetoacetic acid, ethyl ester, 1,2-propylene ketalHMDB
Ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetateHMDB
Ethyl 2, 4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl acetoacetate propylene glycol ketalHMDB
Ethyl dimethyl dioxolane acetateHMDB
Chemical FormulaC9H16O4
Average Molecular Weight188.2209
Monoisotopic Molecular Weight188.104859
IUPAC Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
Traditional Nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
CAS Registry Number6290-17-1
SMILES
CCOC(=O)CC1(C)OCC(C)O1
InChI Identifier
InChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
InChI KeyGSIXJEIRJVOUFB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Ketal
  • Fatty acid ester
  • Meta-dioxolane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility35 g/LALOGPS
logP0.74ALOGPS
logP1.11ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.56731661259
DarkChem[M-H]-138.92131661259
DeepCCS[M+H]+145.70730932474
DeepCCS[M-H]-142.73830932474
DeepCCS[M-2H]-179.05130932474
DeepCCS[M+Na]+154.58930932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+139.832859911
AllCCS[M+NH4]+147.432859911
AllCCS[M+Na]+148.532859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-146.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateCCOC(=O)CC1(C)OCC(C)O11729.2Standard polar33892256
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateCCOC(=O)CC1(C)OCC(C)O11125.7Standard non polar33892256
cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateCCOC(=O)CC1(C)OCC(C)O11162.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-7900000000-63474ed11fc6a85e14512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 10V, Positive-QTOFsplash10-000i-1900000000-a1aea8d7e3c043dc26942016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 20V, Positive-QTOFsplash10-0006-4900000000-c5f6870581fd024b25012016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 40V, Positive-QTOFsplash10-00tg-9100000000-0824cc156e115e2918132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 10V, Negative-QTOFsplash10-000l-2900000000-9d8ea61e3f3ba17225602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 20V, Negative-QTOFsplash10-00kp-4900000000-1d8b7aa9667f46bf2aba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 40V, Negative-QTOFsplash10-01t9-7900000000-67446b8db35780acf9152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 10V, Negative-QTOFsplash10-000i-2900000000-78a9085629910ce184342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 20V, Negative-QTOFsplash10-052f-9800000000-faafb1cc0dd8bcd1892f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 40V, Negative-QTOFsplash10-0bt9-9400000000-04f60e8b52959429ed322021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 10V, Positive-QTOFsplash10-0udi-3900000000-74bc938b99186eaf8f962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 20V, Positive-QTOFsplash10-0hix-9800000000-8c907ff414e617b4558e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate 40V, Positive-QTOFsplash10-0006-9200000000-c856aec7b6f188683f4c2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009181
KNApSAcK IDNot Available
Chemspider ID86088
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95392
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.