Showing metabocard for 4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one (MMDBc0030019)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:50:53 UTC
Update Date2022-08-31 17:38:42 UTC
Metabolite IDMMDBc0030019
Metabolite Identification
Common Name4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
Description4-hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one 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:0x00007f121c00cd70>

Structure #1
  Mrv0541 02241206592D          

 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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f121c00cd70>

HMDB0060389
     RDKit          3D
4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.4078    2.0342    0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.8876    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.7444   -0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.4234   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.3951   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.9555    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -0.2923    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0424    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.5983    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.8168    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.5290    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.1005    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -0.8578    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.1726    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    2.9660    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.1533   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.1527   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.0717   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.6595    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    2.6495    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    1.2781    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.1167    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -2.1810   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.8757    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.3995    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f121c00cd70>

Structure #1
  Mrv0541 02241206592D          

 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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030019

> <DATABASE_NAME>
MIME

> <SMILES>
OC1N=C(O)OCC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)

> <INCHI_KEY>
XZZMJRBYVRSAOS-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.18934179838172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
1.8417264110000007

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.787688599736654

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.916519177937448

> <JCHEM_PKA_STRONGEST_BASIC>
-1.832215026992956

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
50.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f121c00cd70>

HMDB0060389
     RDKit          3D
4-Hydroxy-5-phenyltetrahydro-1,3-oxazin-2-one
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.4078    2.0342    0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.8876    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.7444   -0.8718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.4234   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -1.3951   -1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707   -0.9555    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -0.2923    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    1.0424    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.5983    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.8168    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.5290    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.1005    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223   -0.8578    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580   -0.1726    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    2.9660    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -0.1533   -1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.1527   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.0717   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    1.6595    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    2.6495    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    1.2781    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   -1.1167    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -2.1810   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -1.8757    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -0.3995    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  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
  1 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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PDB for #<Metabolite:0x00007f121c00cd70>

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
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3D PDB for #<Metabolite:0x00007f121c00cd70>

COMPND    HMDB0060389
HETATM    1  O1  UNL     1      -3.408   2.034   0.408  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.686   0.888   0.207  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.985   0.744  -0.872  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.217  -0.423  -1.135  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.047  -1.395  -1.706  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.571  -0.956   0.097  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.754  -0.292   0.254  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.905   1.042   0.500  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.164   1.598   0.634  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.293   0.817   0.521  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.128  -0.529   0.272  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.880  -1.100   0.135  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.422  -0.858   1.301  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.658  -0.173   1.129  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.019   2.966   0.434  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.385  -0.153  -1.849  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.146  -2.153  -1.051  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.388  -2.072  -0.073  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.039   1.660   0.591  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.259   2.650   0.828  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.266   1.278   0.630  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.036  -1.117   0.188  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.794  -2.181  -0.064  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.706  -1.876   1.646  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.881  -0.400   2.171  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7   13   18
CONECT    7    8    8   12
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   23
CONECT   13   14   24   25
END
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SMILES for #<Metabolite:0x00007f121c00cd70>

OC1N=C(O)OCC1C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f121c00cd70>

InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)
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Synonyms
ValueSource
4-OH-5-PH-OHMDB
CCMF CPDHMDB
4-Hydroxy-5-phenyl-1,3-oxazaperhydroin-2-oneHMDB
Molecular FormulaC10H11NO3
Average Mass193.1992
Monoisotopic Mass193.073893223
IUPAC Name5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol
Traditional Name5-phenyl-5,6-dihydro-4H-1,3-oxazine-2,4-diol
CAS Registry NumberNot Available
SMILES
OC1N=C(O)OCC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)
InChI KeyXZZMJRBYVRSAOS-UHFFFAOYSA-N