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Showing NP-Card for (Z)-2-methylureidoacrylate peracid (NP0334297)

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Record Information
Version2.0
Created at2024-09-09 23:02:57 UTC
Updated at2024-09-09 23:02:57 UTC
NP-MRD IDNP0334297
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-2-methylureidoacrylate peracid
Description(Z)-2-methyl-ureidoacrylate peracid, also known as (Z)-2-methylureidoperacrylic acid, is a member of the class of compounds known as peroxycarboxylic acids. Peroxycarboxylic acids are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group) (z)-2-methyl-ureidoacrylate peracid is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (Z)-2-methyl-ureidoacrylate peracid can be found in a number of food items such as pepper (spice), narrowleaf cattail, sweet rowanberry, and european plum, which makes (z)-2-methyl-ureidoacrylate peracid a potential biomarker for the consumption of these food products (z)-2-methyl-ureidoacrylate peracid may be a unique E.Coli metabolite.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334297 ((Z)-2-methylureidoacrylate peracid)


  Mrv0541 10101211162D          

 12 11  0  0  0  0            999 V2000
   -0.4125    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   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
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
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3D MOL for NP0334297 ((Z)-2-methylureidoacrylate peracid)

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3D SDF for NP0334297 ((Z)-2-methylureidoacrylate peracid)

  Mrv0541 10101211162D          

 12 11  0  0  0  0            999 V2000
   -0.4125    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   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
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(NC(O)=N)=C(/C)C(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-

> <INCHI_KEY>
GHIKATUDZMBUJC-IHWYPQMZSA-N

> <FORMULA>
C5H8N2O4

> <MOLECULAR_WEIGHT>
160.128

> <EXACT_MASS>
160.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.206067251534062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.26135709256319345

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.790927310377915

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.577716630998853

> <JCHEM_PKA_STRONGEST_BASIC>
6.941345113267627

> <JCHEM_POLAR_SURFACE_AREA>
102.64000000000001

> <JCHEM_REFRACTIVITY>
45.9778

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-eneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334297 ((Z)-2-methylureidoacrylate peracid)
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PDB for NP0334297 ((Z)-2-methylureidoacrylate peracid)
HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    7   12                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    8   11                                                  
CONECT    5    6    7    9                                                  
CONECT    6    5                                                            
CONECT    7    2    5                                                       
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10   11                                                            
CONECT   11    4   10                                                       
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0334297 ((Z)-2-methylureidoacrylate peracid)
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SMILES for NP0334297 ((Z)-2-methylureidoacrylate peracid)
[H]\C(NC(O)=N)=C(/C)C(=O)OO
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INCHI for NP0334297 ((Z)-2-methylureidoacrylate peracid)
InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-
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Synonyms
ValueSource
(Z)-2-Methylureidoacrylate peracidChEBI
(Z)-2-Methylureidoacrylic acid peracidGenerator
(Z)-2-Methyl-ureidoacrylic acid peracidGenerator
(Z)-2-Methyl-ureidoacrylate peracidChEBI
Chemical FormulaC5H8N2O4
Average Mass160.1280 Da
Monoisotopic Mass160.04841 Da
IUPAC Name(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-eneperoxoic acid
Traditional Name(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-eneperoxoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(NC(O)=N)=C(/C)C(=O)OO
InChI Identifier
InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-
InChI KeyGHIKATUDZMBUJC-IHWYPQMZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassPeroxycarboxylic acids and derivatives  
Direct ParentPeroxycarboxylic acids  
Alternative Parents
Substituents
  • Peroxycarboxylic acid
    • 

  • Vinylogous amide
    • 

  • Carboxylic acid salt
    • 

  • Carbonic acid derivative
    • 

  • Hydroperoxide
    • 

  • Urea
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Peroxol
    • 

  • Organic salt
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-0.51ALOGPS
logP-0.26ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.58ChemAxon
pKa (Strongest Basic)6.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area102.64 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.98 m³·mol⁻¹ChemAxon
Polarizability14.21 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 IDFDB030179  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC20232  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927741  
PDB IDNot Available
ChEBI ID63249  
Good Scents IDNot Available
References
General References