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Showing metabocard for 3H-Phenoxazine (HMDB0246271)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:18:08 UTC
Update Date2021-09-26 22:55:14 UTC
HMDB IDHMDB0246271
Secondary Accession NumbersNone
Metabolite Identification
Common Name3H-Phenoxazine
Description3H-Phenoxazine 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 3H-Phenoxazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3h-phenoxazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3H-Phenoxazine 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246271 (3H-Phenoxazine)

  Mrv1652309112101182D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
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3D MOL for HMDB0246271 (3H-Phenoxazine)

HMDB0246271
     RDKit          3D
3H-Phenoxazine
 23 25  0  0  0  0  0  0  0  0999 V2000
    3.4566   -0.5771    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.9549    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.4955    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.8391    1.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.3836    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -0.7797    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.3616    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4941   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.8810   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.4617   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    0.8352   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    0.3936   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    0.7511   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.3190   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.9358    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -1.6164    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -1.4384    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.6630    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.8108   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.5421   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.4127   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.1189   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    1.2627   -0.3789 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
  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  1  0
 12 13  2  0
 13 14  1  0
 14  1  1  0
 12  3  1  0
 10  5  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0246271 (3H-Phenoxazine)

  Mrv1652309112101182D          

 14 16  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246271

> <DATABASE_NAME>
hmdb

> <SMILES>
C1C=CC2=NC3=CC=CC=C3OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2

> <INCHI_KEY>
MOLUAYHPIDORGD-UHFFFAOYSA-N

> <FORMULA>
C12H9NO

> <MOLECULAR_WEIGHT>
183.21

> <EXACT_MASS>
183.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.63975556455944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3H-phenoxazine

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.957548819333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.444051619007583

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
59.348900000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3H-phenoxazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246271 (3H-Phenoxazine)

HMDB0246271
     RDKit          3D
3H-Phenoxazine
 23 25  0  0  0  0  0  0  0  0999 V2000
    3.4566   -0.5771    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.9549    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -0.4955    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.8391    1.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -0.3836    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -0.7797    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.3616    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.4941   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.8810   -0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.4617   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990    0.8352   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282    0.3936   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    0.7511   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    0.3190   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.9358    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3606   -1.6164    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -1.4384    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.6630    1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    0.8108   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    1.5421   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    1.4127   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616   -0.1189   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    1.2627   -0.3789 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
  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  1  0
 12 13  2  0
 13 14  1  0
 14  1  1  0
 12  3  1  0
 10  5  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 13 21  1  0
 14 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0246271 (3H-Phenoxazine)

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       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    4   14                                                  
CONECT   14   13    1                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0246271 (3H-Phenoxazine)

COMPND    HMDB0246271
HETATM    1  C1  UNL     1       3.457  -0.577   0.497  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.325  -0.955   1.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.033  -0.495   0.562  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.091  -0.839   1.087  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.365  -0.384   0.586  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.546  -0.780   1.183  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.776  -0.362   0.728  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.823   0.494  -0.378  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.635   0.881  -0.964  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.407   0.462  -0.507  1.00  0.00           C  
HETATM   11  O1  UNL     1      -0.199   0.835  -1.076  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.028   0.394  -0.590  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.177   0.751  -1.135  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.510   0.319  -0.668  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.389  -0.936   0.897  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.361  -1.616   1.922  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.542  -1.438   2.037  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.718  -0.663   1.185  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.789   0.811  -0.721  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.661   1.542  -1.819  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.151   1.413  -1.990  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.062  -0.119  -1.524  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.060   1.263  -0.379  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   12
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   20
CONECT   10   11
CONECT   11   12
CONECT   12   13   13
CONECT   13   14   21
CONECT   14   22   23
END
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SMILES for HMDB0246271 (3H-Phenoxazine)

C1C=CC2=NC3=CC=CC=C3OC2=C1
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INCHI for HMDB0246271 (3H-Phenoxazine)

InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PhenoxazineHMDB
Chemical FormulaC12H9NO
Average Molecular Weight183.21
Monoisotopic Molecular Weight183.068413914
IUPAC Name3H-phenoxazine
Traditional Name3H-phenoxazine
CAS Registry NumberNot Available
SMILES
C1C=CC2=NC3=CC=CC=C3OC2=C1
InChI Identifier
InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2
InChI KeyMOLUAYHPIDORGD-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
  • Benzenoid
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID16146597
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23120633
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 ]