Showing metabocard for Acrylate (MMDBc0048213)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 21:53:55 UTC
Update Date2025-01-16 01:32:31 UTC
Metabolite IDMMDBc0048213
Metabolite Identification
Common NameAcrylate
DescriptionPolyacrylic acid, sodium salt is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f5394a50228>


  Mrv1533004241518562D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007f5394a50228>

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3D SDF for #<Metabolite:0x00007f5394a50228>

  Mrv1533004241518562D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0048213

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1

> <INCHI_KEY>
NIXOWILDQLNWCW-UHFFFAOYSA-M

> <FORMULA>
C3H3O2

> <MOLECULAR_WEIGHT>
71.056

> <EXACT_MASS>
71.013852917

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.046318999375413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enoate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.5329472926666666

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.715808200933474

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.1285

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f5394a50228>
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PDB for #<Metabolite:0x00007f5394a50228>
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007f5394a50228>
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SMILES for #<Metabolite:0x00007f5394a50228>
[O-]C(=O)C=C
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INCHI for #<Metabolite:0x00007f5394a50228>
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1
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Synonyms
ValueSource
2-PropenoateChEBI
2-Propenoic acid, ion(1-)ChEBI
PropenoateChEBI
2-Propenoic acidGenerator
2-Propenoate, ion(1-)Generator
Propenoic acidGenerator
Acrylic acidGenerator
Acrylic acid, aluminum saltMeSH
Vinylformic acidMeSH
Acrylic acid, potassium saltMeSH
Acrylic acid, silver saltMeSH
Acrylic acid, magnesium saltMeSH
Acrylic acid, fe (3+) saltMeSH
Magnesium acrylateMeSH
Acrylic acid, sodium saltMeSH
Acrylic acid, zinc saltMeSH
Acrylic acid, ca (2:1) salt, dihydrateMeSH
HystoacrilMeSH
Acrylic acid, ammonium saltMeSH
Acrylic acid, cobalt (2+) saltMeSH
Acrylic acid, ca (2:1) saltMeSH
Molecular FormulaC3H3O2
Average Mass71.056
Monoisotopic Mass71.013852917
IUPAC Nameprop-2-enoate
Traditional Nameacrylate
CAS Registry Number10344-93-1
SMILES
[O-]C(=O)C=C
InChI Identifier
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1
InChI KeyNIXOWILDQLNWCW-UHFFFAOYSA-M