Showing metabocard for (S)-2-ureidoglycine (MMDBc0054100)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:52:58 UTC
Update Date2022-09-01 02:27:15 UTC
Metabolite IDMMDBc0054100
Metabolite Identification
Common Name(S)-2-ureidoglycine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb355e2410>

 
  Mrv1652303082008462D          
 
  9  8  0  0  1  0            999 V2000
   12.7176   -9.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4340   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -9.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8634   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -8.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -9.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -8.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb355e2410>

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3D SDF for #<Metabolite:0x00007fdb355e2410>
 
  Mrv1652303082008462D          
 
  9  8  0  0  1  0            999 V2000
   12.7176   -9.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4340   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -9.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8634   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -8.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -9.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -8.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054100

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](NC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1

> <INCHI_KEY>
VTFWFHCECSOPSX-SFOWXEAESA-N

> <FORMULA>
C3H7N3O3

> <MOLECULAR_WEIGHT>
133.106

> <EXACT_MASS>
133.048741105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.209566683612945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(carbamoylamino)acetic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-4.313380466949529

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.459762547615679

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4288448573330026

> <JCHEM_PKA_STRONGEST_BASIC>
7.411829551700666

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
26.9798

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-ureidoglycine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb355e2410>
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PDB for #<Metabolite:0x00007fdb355e2410>
HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0      23.740 -17.454   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      25.077 -18.221   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      22.415 -18.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.414 -17.454   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      27.745 -18.221   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      26.414 -15.912   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      21.074 -17.450   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.418 -19.777   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      23.740 -15.914   0.000  0.00  0.00           N+0
CONECT    1    2    3    9                                                  
CONECT    2    1    4                                                       
CONECT    3    1    7    8                                                  
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    1                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007fdb355e2410>
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SMILES for #<Metabolite:0x00007fdb355e2410>
N[C@@H](NC(N)=O)C(O)=O
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INCHI for #<Metabolite:0x00007fdb355e2410>
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1
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Synonyms
ValueSource
(2S)-Amino(carbamoylamino)acetic acidChEBI
(2S)-Amino(carbamoylamino)ethanoic acidChEBI
(2S)-UreidoglycineChEBI
(2S)-Amino(carbamoylamino)acetateGenerator
(2S)-Amino(carbamoylamino)ethanoateGenerator
Molecular FormulaC3H7N3O3
Average Mass133.106
Monoisotopic Mass133.048741105
IUPAC Name(2S)-2-amino-2-(carbamoylamino)acetic acid
Traditional Name(S)-2-ureidoglycine
CAS Registry NumberNot Available
SMILES
N[C@@H](NC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1
InChI KeyVTFWFHCECSOPSX-SFOWXEAESA-N