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Showing metabocard for Monomethyl succinate (HMDB0246492)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:37 UTC
Update Date2021-09-26 22:55:37 UTC
HMDB IDHMDB0246492
Secondary Accession NumbersNone
Metabolite Identification
Common NameMonomethyl succinate
Descriptionmonomethyl succinate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on monomethyl succinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Monomethyl succinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monomethyl succinate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246492 (Monomethyl succinate)

  Mrv0541 05041407572D          

  9  8  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0246492 (Monomethyl succinate)

HMDB0246492
     RDKit          3D
Monomethyl succinate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6991    1.3009   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    0.4405   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.4093    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.4274    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.2984   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.9564    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4070   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    1.3825   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.6238   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.2951   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.8007   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.3001    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -2.3827    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -1.3290   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -1.0619    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.7390   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    1.0536   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0246492 (Monomethyl succinate)

  Mrv0541 05041407572D          

  9  8  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246492

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)

> <INCHI_KEY>
JDRMYOQETPMYQX-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.159632050161846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-4-oxobutanoic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.2525889113333334

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053937854380926

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029745225080873

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
28.3061

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246492 (Monomethyl succinate)

HMDB0246492
     RDKit          3D
Monomethyl succinate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6991    1.3009   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    0.4405   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9485   -0.4093    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.4274    1.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.2984   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -0.9564    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.4070   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    1.3825   -0.0391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    0.6238   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    2.2951   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    0.8007   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    1.3001    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687   -2.3827    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -1.3290   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -1.0619    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.7390   -0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344    1.0536   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0246492 (Monomethyl succinate)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    1    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0246492 (Monomethyl succinate)

COMPND    HMDB0246492
HETATM    1  C1  UNL     1       2.699   1.301  -0.113  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.679   0.440  -0.560  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.948  -0.409   0.234  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.204  -0.427   1.480  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.113  -1.298  -0.287  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.498  -0.956   0.160  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.904   0.407  -0.242  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.136   1.382  -0.039  1.00  0.00           O  
HETATM    9  O4  UNL     1      -3.124   0.624  -0.846  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.608   2.295  -0.562  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.672   0.801  -0.327  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.614   1.300   1.011  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.069  -2.383   0.001  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.060  -1.329  -1.399  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.550  -1.062   1.280  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.174  -1.739  -0.247  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.934   1.054  -0.467  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8    8    9
CONECT    9   17
END
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SMILES for HMDB0246492 (Monomethyl succinate)

COC(=O)CCC(O)=O
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INCHI for HMDB0246492 (Monomethyl succinate)

InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H8O4
Average Molecular Weight132.1146
Monoisotopic Molecular Weight132.042258744
IUPAC Name4-methoxy-4-oxobutanoic acid
Traditional Name4-methoxy-4-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
COC(=O)CCC(O)=O
InChI Identifier
InChI=1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
InChI KeyJDRMYOQETPMYQX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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
Biological locationSource
ProcessNot Available
RoleNot Available
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDC00032250
Chemspider ID69896
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID75146
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1261591
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]