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Showing metabocard for (2-Methoxyethoxy)propanoic acid (HMDB0059705)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-01-09 12:11:20 UTC
Update Date2023-02-21 17:29:13 UTC
HMDB IDHMDB0059705
Secondary Accession Numbers
  • HMDB59705
Metabolite Identification
Common Name(2-Methoxyethoxy)propanoic acid
Description(2-Methoxyethoxy)propanoic acid belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH (2-Methoxyethoxy)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

  Mrv0541 01091312042D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

HMDB0059705
     RDKit          3D
(2-Methoxyethoxy)propanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.7821    0.3807    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.6420    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.5121   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.3762   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.0319    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.0792   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.4886    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.8239    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.6059    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8445    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.0715   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.3404    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.3460    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.3932    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.7329   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.3747   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.3841   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.1458   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.4589    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    2.0996   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    1.9191    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -1.6581    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
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3D SDF for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

  Mrv0541 01091312042D          

 10  9  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059705

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-5(6(7)8)10-4-3-9-2/h5H,3-4H2,1-2H3,(H,7,8)

> <INCHI_KEY>
JIXHYWCLUOGIMM-UHFFFAOYSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.99483869774203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-methoxyethoxy)propanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.12432147733333343

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9723303636304452

> <JCHEM_PKA_STRONGEST_BASIC>
-3.868226861695272

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
34.6345

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methoxyethoxy)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

HMDB0059705
     RDKit          3D
(2-Methoxyethoxy)propanoic acid
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.7821    0.3807    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.6420    0.3027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.5121   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -0.3762   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -0.0319    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.0792   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    1.4886    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984   -0.8239    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.6059    1.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.8445    0.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    0.0715   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.3404    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.3460    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388   -1.3932    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.7329   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.3747   -1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.3841   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.1458   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    1.4589    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    2.0996   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6935    1.9191    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -1.6581    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

HEADER    PROTEIN                                 09-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JAN-13         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

COMPND    HMDB0059705
HETATM    1  C1  UNL     1       3.782   0.381   0.642  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.453   0.642   0.303  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.910  -0.512  -0.223  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.482  -0.376  -0.632  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.367  -0.032   0.390  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.670   0.079  -0.044  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.186   1.489   0.130  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.598  -0.824   0.661  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.208  -1.606   1.564  1.00  0.00           O  
HETATM   10  O4  UNL     1      -3.949  -0.845   0.352  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.382   0.071  -0.227  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.209   1.340   1.001  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.853  -0.346   1.458  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.039  -1.393   0.416  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.496  -0.733  -1.163  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.343   0.375  -1.447  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.151  -1.384  -1.004  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.687  -0.146  -1.136  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.270   1.459   0.301  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.024   2.100  -0.784  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.693   1.919   1.003  1.00  0.00           H  
HETATM   22  H12 UNL     1      -4.447  -1.658   0.049  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7    8   18
CONECT    7   19   20   21
CONECT    8    9    9   10
CONECT   10   22
END
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SMILES for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

COCCOC(C)C(O)=O
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INCHI for HMDB0059705 ((2-Methoxyethoxy)propanoic acid)

InChI=1S/C6H12O4/c1-5(6(7)8)10-4-3-9-2/h5H,3-4H2,1-2H3,(H,7,8)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2-Methoxyethoxy)propanoateGenerator
2-(2-Methoxyethoxy)propanoateGenerator
Chemical FormulaC6H12O4
Average Molecular Weight148.1571
Monoisotopic Molecular Weight148.073558872
IUPAC Name2-(2-methoxyethoxy)propanoic acid
Traditional Name2-(2-methoxyethoxy)propanoic acid
CAS Registry NumberNot Available
SMILES
COCCOC(C)C(O)=O
InChI Identifier
InChI=1S/C6H12O4/c1-5(6(7)8)10-4-3-9-2/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyJIXHYWCLUOGIMM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9815219
PDB IDNot Available
ChEBI ID67255
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. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]