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Showing metabocard for 7-Methoxy-3H-phenoxazin-3-one (HMDB0247268)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:16:33 UTC
Update Date2021-09-26 22:56:51 UTC
HMDB IDHMDB0247268
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-Methoxy-3H-phenoxazin-3-one
Description7-Methoxy-3H-phenoxazin-3-one, also known as 7-methoxyresorufin or methyl resorufin ether, belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Based on a literature review a significant number of articles have been published on 7-Methoxy-3H-phenoxazin-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-methoxy-3h-phenoxazin-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Methoxy-3H-phenoxazin-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)


  Mrv1652309112102162D          

 17 19  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

HMDB0247268
     RDKit          3D
7-Methoxy-3H-phenoxazin-3-one
 26 28  0  0  0  0  0  0  0  0999 V2000
    4.3997    1.5742   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    0.2104   -0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.2679   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.5925   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.0851   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.2428   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.7313   -0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -0.9069    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -1.3047    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.3653    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    0.9565    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.7837    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.4104    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.5005    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.8952    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.0902   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.5558   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    1.7801    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    2.2472   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    1.8276   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.2646   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -3.1250   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.3258   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.6895    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    2.4649    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.6048    0.0694 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
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
 14  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 17 26  1  0
M  END
Download

3D SDF for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)


  Mrv1652309112102162D          

 17 19  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247268

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3

> <INCHI_KEY>
KNYYMGDYROYBRE-UHFFFAOYSA-N

> <FORMULA>
C13H9NO3

> <MOLECULAR_WEIGHT>
227.219

> <EXACT_MASS>
227.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.981943107620936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-3H-phenoxazin-3-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.9200834543333332

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21766376067375315

> <JCHEM_POLAR_SURFACE_AREA>
47.89

> <JCHEM_REFRACTIVITY>
66.4069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxyphenoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

HMDB0247268
     RDKit          3D
7-Methoxy-3H-phenoxazin-3-one
 26 28  0  0  0  0  0  0  0  0999 V2000
    4.3997    1.5742   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300    0.2104   -0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -0.2679   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -1.5925   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.0851   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.2428   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.7313   -0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1174   -0.9069    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -1.3047    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4156   -0.3653    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370    0.9565    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    1.7837    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.4104    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.5005    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    0.8952    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    0.0902   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.5558   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    1.7801    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    2.2472   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    1.8276   -0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.2646   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -3.1250   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722   -2.3258   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -0.6895    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149    2.4649    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    1.6048    0.0694 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
  4  5  1  0
  5  6  2  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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17  3  1  0
 16  6  1  0
 14  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 13 25  1  0
 17 26  1  0
M  END
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PDB for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    5                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
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3D PDB for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

COMPND    HMDB0247268
HETATM    1  C1  UNL     1       4.400   1.574  -0.197  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.130   0.210  -0.438  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.816  -0.268  -0.394  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.544  -1.593  -0.627  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.258  -2.085  -0.588  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.173  -1.243  -0.307  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.089  -1.731  -0.271  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.117  -0.907   0.001  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.423  -1.305   0.060  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.416  -0.365   0.351  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.137   0.957   0.583  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.070   1.784   0.845  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.844   1.410   0.536  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.821   0.501   0.248  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.570   0.895   0.194  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.445   0.090  -0.072  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.747   0.556  -0.118  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.292   1.780   0.880  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.689   2.247  -0.757  1.00  0.00           H  
HETATM   20  H3  UNL     1       5.430   1.828  -0.518  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.357  -2.265  -0.846  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.011  -3.125  -0.768  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.672  -2.326  -0.115  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.456  -0.690   0.397  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.615   2.465   0.720  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.938   1.605   0.069  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   21
CONECT    5    6    6   22
CONECT    6    7   16
CONECT    7    8    8
CONECT    8    9   14
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14   14   25
CONECT   14   15
CONECT   15   16
CONECT   16   17   17
CONECT   17   26
END
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SMILES for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

COC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
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INCHI for HMDB0247268 (7-Methoxy-3H-phenoxazin-3-one)

InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-MethoxyresorufinMeSH
Methoxy-resorufin etherMeSH
Methyl resorufin etherMeSH
Chemical FormulaC13H9NO3
Average Molecular Weight227.219
Monoisotopic Molecular Weight227.058243154
IUPAC Name7-methoxy-3H-phenoxazin-3-one
Traditional Name7-methoxyphenoxazin-3-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O2
InChI Identifier
InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
InChI KeyKNYYMGDYROYBRE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassPhenoxazines
Direct ParentPhenoxazines
Alternative Parents
Substituents
  • Phenoxazine
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Cyclic ketone
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.99ALOGPS
logP1.92ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.41 m³·mol⁻¹ChemAxon
Polarizability22.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+153.1830932474
DeepCCS[M-H]-150.82230932474
DeepCCS[M-2H]-183.85430932474
DeepCCS[M+Na]+159.27330932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.532859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-152.932859911
AllCCS[M+Na-2H]-152.332859911
AllCCS[M+HCOO]-151.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O23082.2Standard polar33892256
7-Methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22192.1Standard non polar33892256
7-Methoxy-3H-phenoxazin-3-oneCOC1=CC2=C(C=C1)N=C1C=CC(=O)C=C1O22263.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0092-2940000000-7b674bfdd9c7ed28e8a22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 10V, Positive-QTOFsplash10-004i-0090000000-5da2035c940fea7b7ba82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 20V, Positive-QTOFsplash10-004i-0090000000-5da2035c940fea7b7ba82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 40V, Positive-QTOFsplash10-004i-0950000000-c214a81a7a551bb93f7d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 10V, Negative-QTOFsplash10-004i-0090000000-435fe8e281dba3f398e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 20V, Negative-QTOFsplash10-004i-0090000000-435fe8e281dba3f398e62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methoxy-3H-phenoxazin-3-one 40V, Negative-QTOFsplash10-006t-1900000000-a8227689ed191f9a9b102021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID106505
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119220
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]