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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:34:03 UTC

Update Date

2021-09-26 22:57:19 UTC

HMDB ID

HMDB0247563

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Ethoxy-6(5-tetrazolyl)xanthone

Description

2-Ethoxy-6(5-tetrazolyl)xanthone, also known as BW A827C, belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 2-Ethoxy-6(5-tetrazolyl)xanthone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethoxy-6(5-tetrazolyl)xanthone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethoxy-6(5-tetrazolyl)xanthone 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247563
     RDKit          3D
2-Ethoxy-6(5-tetrazolyl)xanthone
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.9476    0.3320   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.0665   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3979    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.1462    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.5272    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.8091    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.4093    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.6586    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.3035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.5902    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2506    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.5677    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -0.2857   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -0.7578    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.3279    1.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.2179    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.4276   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.7331   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3737   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.6493   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.2618   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.2621   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.5289   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.0981   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    1.0248   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -0.5547   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.1046   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    1.0879   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -0.8351    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.3329    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.1251    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -1.7830    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.7176   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    1.2670   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.0536   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23  4  1  0
 22  7  1  0
 19  9  1  0
 16 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 23 35  1  0
M  END

  Mrv1652309112102342D          

 23 26  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   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
    3.5724   -0.4125    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
    2.8579    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
    4.2868    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
    1.4289    0.8250    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
    2.1434   -0.4125    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
    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 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
   -1.4681    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    2.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007    2.0580    0.0000 N   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  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
  4  9  1  0  0  0  0
  7 10  1  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
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247563

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC2=C(OC3=C(C=CC(=C3)C3=NNN=N3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O3/c1-2-22-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)23-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)

> <INCHI_KEY>
MPTIYRLFOQQXKE-UHFFFAOYSA-N

> <FORMULA>
C16H12N4O3

> <MOLECULAR_WEIGHT>
308.297

> <EXACT_MASS>
308.090940262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.787551606901136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxy-6-(2H-1,2,3,4-tetrazol-5-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.908306080999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.267883769391547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4471681841218174

> <JCHEM_POLAR_SURFACE_AREA>
89.99000000000001

> <JCHEM_REFRACTIVITY>
95.39030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-6-(2H-1,2,3,4-tetrazol-5-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247563
     RDKit          3D
2-Ethoxy-6(5-tetrazolyl)xanthone
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.9476    0.3320   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.0665   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3979    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.1462    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.5272    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.8091    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.4093    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.6586    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.3035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.5902    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2506    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.5677    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -0.2857   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -0.7578    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.3279    1.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.2179    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.4276   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.7331   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3737   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.6493   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.2618   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.2621   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.5289   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.0981   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    1.0248   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -0.5547   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.1046   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    1.0879   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -0.8351    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.3329    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.1251    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -1.7830    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.7176   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    1.2670   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.0536   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23  4  1  0
 22  7  1  0
 19  9  1  0
 16 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 23 35  1  0
M  END

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      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.741   1.684   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -3.771   2.828   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -3.001   4.162   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.495   3.842   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   11                                                       
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0247563
HETATM    1  C1  UNL     1      -4.948   0.332  -2.215  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.332   1.066  -0.956  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.830   0.398   0.183  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.519   0.146   0.462  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.213  -0.527   1.629  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.906  -0.809   1.964  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.869  -0.409   1.113  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.382  -0.659   1.396  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.399  -0.304   0.628  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.703  -0.590   0.972  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.806  -0.251   0.220  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.159  -0.568   0.612  1.00  0.00           C  
HETATM   13  N1  UNL     1       6.296  -0.286  -0.039  1.00  0.00           N  
HETATM   14  N2  UNL     1       7.334  -0.758   0.672  1.00  0.00           N  
HETATM   15  N3  UNL     1       6.846  -1.328   1.755  1.00  0.00           N  
HETATM   16  N4  UNL     1       5.521  -1.218   1.729  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.560   0.428  -0.963  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.269   0.733  -1.342  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.187   0.374  -0.558  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.125   0.649  -0.881  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.352   1.262  -1.949  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.163   0.262  -0.052  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.485   0.529  -0.358  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.869  -0.098  -2.703  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.428   1.025  -2.885  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.303  -0.555  -1.942  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.995   2.105  -1.029  1.00  0.00           H  
HETATM   28  H5  UNL     1      -6.454   1.088  -0.906  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.034  -0.835   2.287  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.652  -1.333   2.869  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.851  -1.125   1.912  1.00  0.00           H  
HETATM   32  H9  UNL     1       7.392  -1.783   2.498  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.387   0.718  -1.588  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.046   1.267  -2.270  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.662   1.054  -1.271  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4
CONECT    4    5    5   23
CONECT    5    6   29
CONECT    6    7    7   30
CONECT    7    8   22
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   31
CONECT   11   12   17   17
CONECT   12   13   16   16
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   32
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23
CONECT   23   35
END

HMDB0247563
     RDKit          3D
2-Ethoxy-6(5-tetrazolyl)xanthone
 35 38  0  0  0  0  0  0  0  0999 V2000
   -4.9476    0.3320   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3322    1.0665   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297    0.3979    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186    0.1462    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -0.5272    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.8091    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   -0.4093    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -0.6586    1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -0.3035    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.5902    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -0.2506    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -0.5677    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -0.2857   -0.0385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -0.7578    0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -1.3279    1.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.2179    1.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.4276   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    0.7331   -1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    0.3737   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251    0.6493   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    1.2618   -1.9488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634    0.2621   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    0.5289   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692   -0.0981   -2.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    1.0248   -2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3028   -0.5547   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    2.1046   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    1.0879   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0343   -0.8351    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523   -1.3329    2.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -1.1251    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -1.7830    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.7176   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0461    1.2670   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    1.0536   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23  4  1  0
 22  7  1  0
 19  9  1  0
 16 12  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  5 29  1  0
  6 30  1  0
 10 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BW a827c	HMDB
BWA 827C	HMDB
BWA-827C	HMDB
BWA827c	HMDB

Chemical Formula

C₁₆H₁₂N₄O₃

Average Molecular Weight

308.297

Monoisotopic Molecular Weight

308.090940262

IUPAC Name

2-ethoxy-6-(2H-1,2,3,4-tetrazol-5-yl)-9H-xanthen-9-one

Traditional Name

2-ethoxy-6-(2H-1,2,3,4-tetrazol-5-yl)xanthen-9-one

CAS Registry Number

Not Available

SMILES

CCOC1=CC2=C(OC3=C(C=CC(=C3)C3=NNN=N3)C2=O)C=C1

InChI Identifier

InChI=1S/C16H12N4O3/c1-2-22-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)23-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)

InChI Key

MPTIYRLFOQQXKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Azole
Heteroaromatic compound
Tetrazole
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.63	ALOGPS
logP	2.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.39 m³·mol⁻¹	ChemAxon
Polarizability	31.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.359	30932474
DeepCCS	[M-H]-	178.001	30932474
DeepCCS	[M-2H]-	212.252	30932474
DeepCCS	[M+Na]+	188.003	30932474
AllCCS	[M+H]+	172.2	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	175.5	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	174.7	32859911
AllCCS	[M+Na-2H]-	173.7	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-6(5-tetrazolyl)xanthone	CCOC1=CC2=C(OC3=C(C=CC(=C3)C3=NNN=N3)C2=O)C=C1	3900.0	Standard polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone	CCOC1=CC2=C(OC3=C(C=CC(=C3)C3=NNN=N3)C2=O)C=C1	2987.5	Standard non polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone	CCOC1=CC2=C(OC3=C(C=CC(=C3)C3=NNN=N3)C2=O)C=C1	3296.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Ethoxy-6(5-tetrazolyl)xanthone,1TMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C)N=N4)=CC=C3C(=O)C2=C1	3344.9	Semi standard non polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone,1TMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C)N=N4)=CC=C3C(=O)C2=C1	3135.4	Standard non polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone,1TMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C)N=N4)=CC=C3C(=O)C2=C1	4241.8	Standard polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone,1TBDMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C(C)(C)C)N=N4)=CC=C3C(=O)C2=C1	3562.9	Semi standard non polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone,1TBDMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C(C)(C)C)N=N4)=CC=C3C(=O)C2=C1	3306.1	Standard non polar	33892256
2-Ethoxy-6(5-tetrazolyl)xanthone,1TBDMS,isomer #1	CCOC1=CC=C2OC3=CC(C4=NN([Si](C)(C)C(C)(C)C)N=N4)=CC=C3C(=O)C2=C1	4140.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0390000000-04a53093357135253926	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 10V, Positive-QTOF	splash10-0a4i-0029000000-6361812ba875ff79fa14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 20V, Positive-QTOF	splash10-0zgi-0093000000-22b06dabbf47c744a524	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 40V, Positive-QTOF	splash10-0udi-0090000000-c7bfc62d729e97cf6a80	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 10V, Negative-QTOF	splash10-0a6r-0097000000-971db9f270790844cd00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 20V, Negative-QTOF	splash10-004i-0090000000-2930b224bf25e078a90b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Ethoxy-6(5-tetrazolyl)xanthone 40V, Negative-QTOF	splash10-0w4i-0290000000-220dd88c050ac056b4a1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

128793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146000

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2-Ethoxy-6(5-tetrazolyl)xanthone (HMDB0247563)

MOL for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

3D MOL for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

3D SDF for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

3D-SDF for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

PDB for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

3D PDB for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

SMILES for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

INCHI for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

Structure for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

3D Structure for HMDB0247563 (2-Ethoxy-6(5-tetrazolyl)xanthone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra