Showing metabocard for beta-Lactam (MMDBc0031948)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:09 UTC
Update Date2024-10-09 15:59:16 UTC
Metabolite IDMMDBc0031948
Metabolite Identification
Common Namebeta-Lactam
DescriptionA lactam in which the amide bond is contained within a four-membered ring, which includes the amide nitrogen and the carbonyl carbon
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055eeeb966a38>


  Mrv0541 05041408292D          

  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 N   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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x000055eeeb966a38>

HMDB0255646
     RDKit          3D
Nitroethane
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0721   -0.3892   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.6458    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.0802    0.1084 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3660   -1.3240    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    0.6254    0.1620 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8365   -1.1039   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.0504   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.9851    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.3227   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.2380    0.9745 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  CHG  2   3   1   5  -1
M  END
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3D SDF for #<Metabolite:0x000055eeeb966a38>


  Mrv0541 05041408292D          

  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 N   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  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031948

> <DATABASE_NAME>
MIME

> <SMILES>
CCN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3

> <INCHI_KEY>
MCSAJNNLRCFZED-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.537624345217169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitroethane

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3763425976666664

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700481898787729

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
17.336199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitroethane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x000055eeeb966a38>

HMDB0255646
     RDKit          3D
Nitroethane
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0721   -0.3892   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    0.6458    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -0.0802    0.1084 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3660   -1.3240    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    0.6254    0.1620 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8365   -1.1039   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    0.0504   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -0.9851    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    1.3227   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    1.2380    0.9745 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  CHG  2   3   1   5  -1
M  END
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PDB for #<Metabolite:0x000055eeeb966a38>

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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
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:0x000055eeeb966a38>

COMPND    HMDB0255646
HETATM    1  C1  UNL     1       1.072  -0.389  -0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.034   0.646   0.031  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.285  -0.080   0.108  1.00  0.00           N1+
HETATM    4  O1  UNL     1      -1.366  -1.324   0.130  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.463   0.625   0.162  1.00  0.00           O1-
HETATM    6  H1  UNL     1       0.836  -1.104  -0.850  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.073   0.050  -0.102  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.003  -0.985   0.916  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.013   1.323  -0.848  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.150   1.238   0.974  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    4    5
END
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SMILES for #<Metabolite:0x000055eeeb966a38>

CCN(=O)=O
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INCHI for #<Metabolite:0x000055eeeb966a38>

InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
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Synonyms
ValueSource
1-NitroethaneChEBI
NitroethanChEBI
b-LactamGenerator
Β-lactamGenerator
EthylnitronateMeSH
Molecular FormulaC2H5NO2
Average Mass75.0666
Monoisotopic Mass75.032028409
IUPAC Namenitroethane
Traditional Namenitroethane
CAS Registry NumberNot Available
SMILES
CCN(=O)=O
InChI Identifier
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
InChI KeyMCSAJNNLRCFZED-UHFFFAOYSA-N