Showing metabocard for malonate (MMDBc0054554)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:17:37 UTC
Update Date2022-08-12 20:09:01 UTC
Metabolite IDMMDBc0054554
Metabolite Identification
Common Namemalonate
DescriptionMalonate Ion, also known as malo, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Malonate Ion is a moderately acidic compound (based on its pKa). A dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055c79c6a5388>


  Mrv0541 02231216022D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   1  -1   6  -1
M  END
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3D MOL for #<Metabolite:0x000055c79c6a5388>

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3D SDF for #<Metabolite:0x000055c79c6a5388>

  Mrv0541 02231216022D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  2   1  -1   6  -1
M  END
> <DATABASE_ID>
MMDBc0054554

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2

> <INCHI_KEY>
OFOBLEOULBTSOW-UHFFFAOYSA-L

> <FORMULA>
C3H2O4

> <MOLECULAR_WEIGHT>
102.0456

> <EXACT_MASS>
101.995308552

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.334352879082738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedioate

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3311172683333333

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.919487044057661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4284239631132736

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
40.662000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055c79c6a5388>
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PDB for #<Metabolite:0x000055c79c6a5388>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O-1
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x000055c79c6a5388>
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SMILES for #<Metabolite:0x000055c79c6a5388>
[O-]C(=O)CC([O-])=O
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INCHI for #<Metabolite:0x000055c79c6a5388>
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
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Synonyms
ValueSource
MaloChEBI
MalonateChEBI
Malonic acid, ion(2-)ChEBI
(-)OOC-CH2-COO(-)ChEBI
Propanedioic acid, ion(2-)ChEBI
Malonic acidGenerator
Malonate, ion(2-)Generator
Propanedioate, ion(2-)Generator
Malonic acid ionGenerator
Malonic acid, monocalcium saltMeSH
Thallium malonateMeSH
Malonic acid, disodium salt, 1-(14)C-labeledMeSH
Malonic acid, potassium saltMeSH
Malonic acid, sodium saltMeSH
Thallous malonateMeSH
Malonic acid, 1,3-(14)C2-labeledMeSH
Malonic acid, 2-(14)C-labeledMeSH
Malonic acid, diammonium saltMeSH
Malonic acid, dipotassium saltMeSH
Malonic acid, disodium saltMeSH
Malonic acid, dithallium saltMeSH
Malonic acid, monosodium saltMeSH
Dithallium malonateMeSH
Monosodium malonateMeSH
MALONATE ionChEBI
Malonic acid(2-)Generator
Molecular FormulaC3H2O4
Average Mass102.0456
Monoisotopic Mass101.995308552
IUPAC Namepropanedioate
Traditional Namemalonate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CC([O-])=O
InChI Identifier
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
InChI KeyOFOBLEOULBTSOW-UHFFFAOYSA-L