Showing metabocard for 5-Phenyl-1,3-oxazinane-2,4-dione (MMDBc0030031)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:51:19 UTC
Update Date2022-08-31 17:38:52 UTC
Metabolite IDMMDBc0030031
Metabolite Identification
Common Name5-Phenyl-1,3-oxazinane-2,4-dione
Description5-phenyl-1,3-oxazinane-2,4-dione belongs to the class of Aromatic Homomonocyclic Compounds. These are aromatic compounds containig only one ring, which is homocyclic. (inferred from compound structure)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240a71080>

Structure #1
  Mrv0541 02241207002D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f1240a71080>

HMDB0060400
     RDKit          3D
5-Phenyl-1,3-oxazinane-2,4-dione
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6923   -0.7856   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6586   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.4572    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.5252    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    1.6576    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.5489    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.1035    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.6550    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.2958    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.6521    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.2014   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.8198   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2004   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.6905   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.5691    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -1.3207    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4017    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -0.7436    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.9146    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.9400   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2577   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.4919   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -2.0986   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14  2  1  0
 12  7  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f1240a71080>

Structure #1
  Mrv0541 02241207002D          

 14 15  0  0  0  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030031

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=NC(=O)OCC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)

> <INCHI_KEY>
YPIQXPKZXKWWSZ-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3

> <MOLECULAR_WEIGHT>
191.1834

> <EXACT_MASS>
191.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.32838857003696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.560243928

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.251340266434786

> <JCHEM_PKA_STRONGEST_BASIC>
-5.20368301997501

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
48.7869

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-phenyl-5,6-dihydro-1,3-oxazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f1240a71080>

HMDB0060400
     RDKit          3D
5-Phenyl-1,3-oxazinane-2,4-dione
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.6923   -0.7856   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5003   -0.6586   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.4572    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612    0.5252    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    1.6576    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -0.5489    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.1035    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.6550    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8142   -0.2958    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    0.6521    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753    1.2014   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.8198   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2004   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.6905   -0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.5691    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -1.3207    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697   -1.4017    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -0.7436    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235    0.9146    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    1.9400   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    1.2577   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.4919   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -2.0986   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14  2  1  0
 12  7  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

PDB for #<Metabolite:0x00007f1240a71080>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8   14                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    8   11   12                                                  
CONECT   10   11   13   14                                                  
CONECT   11    9   10                                                       
CONECT   12    9                                                            
CONECT   13   10                                                            
CONECT   14    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for #<Metabolite:0x00007f1240a71080>

COMPND    HMDB0060400
HETATM    1  O1  UNL     1      -4.692  -0.786  -0.829  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.500  -0.659  -0.481  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.000   0.457   0.256  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.761   0.525   0.589  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.360   1.658   1.306  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.839  -0.549   0.226  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.577  -0.103   0.166  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.472  -0.655   1.054  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.814  -0.296   1.068  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.272   0.652   0.155  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.375   1.201  -0.731  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.046   0.820  -0.715  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.272  -1.200  -1.059  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.607  -1.690  -0.844  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.717   2.569   1.090  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.942  -1.321   1.052  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.170  -1.402   1.791  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.497  -0.744   1.775  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.324   0.915   0.187  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.737   1.940  -1.440  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.359   1.258  -1.413  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.298  -0.492  -1.906  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.653  -2.099  -1.297  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4
CONECT    4    5    6
CONECT    5   15
CONECT    6    7   13   16
CONECT    7    8    8   12
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   21
CONECT   13   14   22   23
END
Download

SMILES for #<Metabolite:0x00007f1240a71080>

OC1=NC(=O)OCC1C1=CC=CC=C1
Download

INCHI for #<Metabolite:0x00007f1240a71080>

InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)
Download
Synonyms
ValueSource
5-Phenyl-oxzdHMDB
Molecular FormulaC10H9NO3
Average Mass191.1834
Monoisotopic Mass191.058243159
IUPAC Name4-hydroxy-5-phenyl-5,6-dihydro-2H-1,3-oxazin-2-one
Traditional Name4-hydroxy-5-phenyl-5,6-dihydro-1,3-oxazin-2-one
CAS Registry NumberNot Available
SMILES
OC1=NC(=O)OCC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)
InChI KeyYPIQXPKZXKWWSZ-UHFFFAOYSA-N