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Showing metabocard for Befloxatone (HMDB0248929)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:23:37 UTC
Update Date2022-11-23 21:48:32 UTC
HMDB IDHMDB0248929
Secondary Accession NumbersNone
Metabolite Identification
Common NameBefloxatone
DescriptionBefloxatone belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Befloxatone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Befloxatone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Befloxatone 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 HMDB0248929 (Befloxatone)


  Mrv1652309112105232D          

 24 25  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -8.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -8.6865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -8.5040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -7.5341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -7.4378    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248929 (Befloxatone)

HMDB0248929
     RDKit          3D
BEFLOXATONE
 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.5207   -1.6862    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -0.4355    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.0224   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.3813   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    1.3505    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    1.0527   -0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.7653   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -0.0944    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3699    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.2081    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.0625    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5877    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    0.2525    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.1953    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -1.2650    0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.7669   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6598   -1.4324 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -1.0659   -1.7139 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -3.0746   -0.9218 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.0726   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    1.3331   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1078   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    0.6718   -2.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.6885   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3239   -1.6201   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -2.4480    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -2.0018    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    0.1094   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.6979   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    2.1313    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.5833    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.3415    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.5768    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.0614    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    0.4306   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    1.6865    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.6962    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    0.7766   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.8325    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -0.8773    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.5340   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    2.0081   -1.4973 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  1  0
  5  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24  4  1  0
 21  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
M  END
Download

3D SDF for HMDB0248929 (Befloxatone)


  Mrv1652309112105232D          

 24 25  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -6.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805   -7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -8.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -8.6865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6980   -8.5040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -7.5341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -7.4378    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248929

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3

> <INCHI_KEY>
IALVDLPLCLFBCF-UHFFFAOYSA-N

> <FORMULA>
C15H18F3NO5

> <MOLECULAR_WEIGHT>
349.306

> <EXACT_MASS>
349.113707173

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58308656460833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.7626297746666664

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.332053820708797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5447246362472282

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
77.14640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248929 (Befloxatone)

HMDB0248929
     RDKit          3D
BEFLOXATONE
 42 43  0  0  0  0  0  0  0  0999 V2000
   -6.5207   -1.6862    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9557   -0.4355    0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.0224   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.3813   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    1.3505    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    1.0527   -0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.7653   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -0.0944    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742   -0.3699    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.2081    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452   -0.0625    0.9518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.5877    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    0.2525    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7008   -1.1953    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -1.2650    0.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978   -1.7669   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.6598   -1.4324 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5889   -1.0659   -1.7139 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -3.0746   -0.9218 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.0726   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    1.3331   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1078   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    0.6718   -2.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.6885   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3239   -1.6201   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -2.4480    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992   -2.0018    1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    0.1094   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.6979   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    2.1313    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.5833    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.3415    1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348   -0.5768    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.0614    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    0.4306   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    1.6865    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.6962    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0002    0.7766   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1390   -1.8325    1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -0.8773    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    1.5340   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    2.0081   -1.4973 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  1  0
  5  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 10 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24  4  1  0
 21  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 20 41  1  0
 21 42  1  0
M  END
Download

PDB for HMDB0248929 (Befloxatone)

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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.342  -5.926   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.098 -11.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.003 -12.316   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.377 -13.723   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.282 -14.969   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       7.187 -16.215   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       5.036 -15.874   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       7.528 -14.064   0.000  0.00  0.00           F+0
HETATM   24  O   UNK     0       3.845 -13.884   0.000  0.00  0.00           O+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   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4                                                       
CONECT   10    6   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END
Download

3D PDB for HMDB0248929 (Befloxatone)

COMPND    HMDB0248929
HETATM    1  C1  UNL     1      -6.521  -1.686   0.530  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.956  -0.436   0.776  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.424   0.022  -0.411  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.775   1.381  -0.290  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.535   1.350   0.577  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.447   1.053  -0.339  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.083   0.765  -0.002  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.747  -0.094   1.024  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.574  -0.370   1.342  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.606   0.208   0.640  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.945  -0.062   0.952  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.933   0.588   0.163  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.324   0.252   0.565  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.701  -1.195   0.497  1.00  0.00           C  
HETATM   15  O3  UNL     1       7.050  -1.265   0.926  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.698  -1.767  -0.895  1.00  0.00           C  
HETATM   17  F1  UNL     1       4.448  -1.660  -1.432  1.00  0.00           F  
HETATM   18  F2  UNL     1       6.589  -1.066  -1.714  1.00  0.00           F  
HETATM   19  F3  UNL     1       6.112  -3.075  -0.922  1.00  0.00           F  
HETATM   20  C13 UNL     1       1.259   1.073  -0.392  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.035   1.333  -0.692  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.023   1.108  -1.641  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.417   0.672  -2.668  1.00  0.00           O  
HETATM   24  O5  UNL     1      -4.292   1.688  -1.603  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.324  -1.620  -0.237  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.774  -2.448   0.225  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.999  -2.002   1.480  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.203   0.109  -1.198  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.665  -0.698  -0.835  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.504   2.131   0.073  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.683   0.583   1.335  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.402   2.342   1.077  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.535  -0.577   1.610  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.775  -1.061   2.168  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.787   0.431  -0.911  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.806   1.686   0.325  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.605   0.696   1.543  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.000   0.777  -0.174  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.139  -1.832   1.206  1.00  0.00           H  
HETATM   40  H16 UNL     1       7.185  -0.877   1.809  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.073   1.534  -0.953  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.268   2.008  -1.497  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   28   29
CONECT    4    5   24   30
CONECT    5    6   31   32
CONECT    6    7   22
CONECT    7    8    8   21
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   20
CONECT   11   12
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   18   19
CONECT   20   21   21   41
CONECT   21   42
CONECT   22   23   23   24
END
Download

SMILES for HMDB0248929 (Befloxatone)

COCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C1
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INCHI for HMDB0248929 (Befloxatone)

InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H18F3NO5
Average Molecular Weight349.306
Monoisotopic Molecular Weight349.113707173
IUPAC Name5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one
Traditional Name5-(methoxymethyl)-3-[4-(4,4,4-trifluoro-3-hydroxybutoxy)phenyl]-1,3-oxazolidin-2-one
CAS Registry NumberNot Available
SMILES
COCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C1
InChI Identifier
InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
InChI KeyIALVDLPLCLFBCF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Oxazolidinone
  • Oxazolidine
  • Carbamic acid ester
  • Fluorohydrin
  • Halohydrin
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Alkyl fluoride
  • Alkyl halide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
PropertyValueSource
logP1.69ALOGPS
logP1.76ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.23 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity77.15 m³·mol⁻¹ChemAxon
Polarizability32.58 ųChemAxon
Number of Rings2ChemAxon
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]+184.44430932474
DeepCCS[M-H]-182.08630932474
DeepCCS[M-2H]-216.06930932474
DeepCCS[M+Na]+191.95730932474
AllCCS[M+H]+176.832859911
AllCCS[M+H-H2O]+174.132859911
AllCCS[M+NH4]+179.332859911
AllCCS[M+Na]+180.132859911
AllCCS[M-H]-177.432859911
AllCCS[M+Na-2H]-177.532859911
AllCCS[M+HCOO]-177.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.1645 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.59 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2220.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid248.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid168.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid85.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid560.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)100.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1016.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid393.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1315.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate356.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA215.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water37.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BEFLOXATONECOCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C12692.0Standard polar33892256
BEFLOXATONECOCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C12295.4Standard non polar33892256
BEFLOXATONECOCC1CN(C(=O)O1)C1=CC=C(OCCC(O)C(F)(F)F)C=C12602.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Befloxatone GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-7498000000-8b50600d5ce44f42b1522021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Befloxatone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Befloxatone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Befloxatone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 10V, Positive-QTOFsplash10-0udi-0009000000-a63a551c32287c80fe642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 20V, Positive-QTOFsplash10-0udi-0039000000-a7813380fc0c55f2eaae2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 40V, Positive-QTOFsplash10-000x-1920000000-d118f93c8ee0e8c6a1542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 10V, Negative-QTOFsplash10-0f6t-0029000000-43d82718c5c160961f0e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 20V, Negative-QTOFsplash10-0uyj-0495000000-db250c0cbf7a437bba8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Befloxatone 40V, Negative-QTOFsplash10-00b9-1900000000-d876f752fa6b4bd6bcfe2021-10-12Wishart 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 ID4424937
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBefloxatone
METLIN IDNot Available
PubChem Compound5259655
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 ]