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Showing NP-Card for Methoxymalic acid (NP0046407)

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Record Information
Version2.0
Created at2022-03-17 19:57:32 UTC
Updated at2022-03-17 19:57:32 UTC
NP-MRD IDNP0046407
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethoxymalic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046407 (Methoxymalic acid)


  Mrv1533007301516532D          

 11 10  0  0  0  0            999 V2000
   -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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
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3D MOL for NP0046407 (Methoxymalic acid)

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3D SDF for NP0046407 (Methoxymalic acid)

  Mrv1533007301516532D          

 11 10  0  0  0  0            999 V2000
   -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
    0.0000    0.0000    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
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   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    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  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  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C(O)=O)=C(/OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O5/c1-10-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+

> <INCHI_KEY>
AHJCDQGRYVBQQZ-NSCUHMNNSA-N

> <FORMULA>
C5H6O5

> <MOLECULAR_WEIGHT>
146.098

> <EXACT_MASS>
146.021523293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.020593694653954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methoxybut-2-enedioic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.44674462333333353

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.8741490769988545

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.369050126418661

> <JCHEM_PKA_STRONGEST_BASIC>
2.064833941293788

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
31.3256

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methoxybut-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046407 (Methoxymalic acid)
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PDB for NP0046407 (Methoxymalic acid)
HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2    3    4   11                                                  
CONECT    3    2    5   10                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3    8    9                                                  
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10    1    3                                                       
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0046407 (Methoxymalic acid)
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SMILES for NP0046407 (Methoxymalic acid)
[H]\C(C(O)=O)=C(/OC)C(O)=O
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INCHI for NP0046407 (Methoxymalic acid)
InChI=1S/C5H6O5/c1-10-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
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Synonyms
ValueSource
MethoxymalateGenerator
Chemical FormulaC5H6O5
Average Mass146.0980 Da
Monoisotopic Mass146.02152 Da
IUPAC Name(2E)-2-methoxybut-2-enedioic acid
Traditional Name(2E)-2-methoxybut-2-enedioic acid
CAS Registry NumberNot Available
SMILES
[H]\C(C(O)=O)=C(/OC)C(O)=O
InChI Identifier
InChI=1S/C5H6O5/c1-10-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
InChI KeyAHJCDQGRYVBQQZ-NSCUHMNNSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Avena sativa L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassDicarboxylic acids and derivatives  
Direct ParentDicarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Vinylogous ester
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.03ALOGPS
logP-0.45ChemAxon
logS-0.53ALOGPS
pKa (Strongest Acidic)-5.4ChemAxon
pKa (Strongest Basic)2.06ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability12.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004235  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5366084  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available