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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:46:32 UTC

Update Date

2021-09-26 23:06:31 UTC

HMDB ID

HMDB0253359

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one

Description

6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one, also known as ici-D2138, belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group. Based on a literature review very few articles have been published on 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-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

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

  Mrv1652309112113462D          

 29 32  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   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   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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 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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    0.8250    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    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 F   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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  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
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END

HMDB0253359
     RDKit          3D
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6496   -0.4505    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -0.6463    1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.2217    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.5556   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0374   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.3065   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.7979   -3.8384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.1096   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6146   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4413   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0213    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    0.1102    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.3384    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    1.4970    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.4329    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -0.7992    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -1.8761    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.6772    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993   -0.4423    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2803    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    0.6081    0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.8932    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9341    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.3480   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    1.2762    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    1.8494   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847    1.0075   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699   -0.0968   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -0.9495   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -0.9102    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.8678    3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    0.6383    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.1891   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.3391   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.0018    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.6779    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.1741    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.4423   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -2.8394    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -2.4862    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    2.6417    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515    2.2190   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    1.7729   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9098    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.0369    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.7490   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.6808    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    2.7468    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    2.2439   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160   -0.6633   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    0.2946   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.8637   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146   -1.3448    0.7538 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  2  0
  9 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  3  1  0
 24  4  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

  Mrv1652309112113462D          

 29 32  0  0  0  0            999 V2000
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   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   -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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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 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
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    4.2868    0.8250    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    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 F   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
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  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
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253359

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCOCC1)C1=CC(OCC2=CC3=C(C=C2)N(C)C(=O)C=C3)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3

> <INCHI_KEY>
SLZBEPLWGGRZAY-UHFFFAOYSA-N

> <FORMULA>
C23H24FNO4

> <MOLECULAR_WEIGHT>
397.446

> <EXACT_MASS>
397.16893642

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.24105184407195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl}-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.931443744666667

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6149838009607662

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
109.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxymethyl]-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253359
     RDKit          3D
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6496   -0.4505    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -0.6463    1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.2217    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.5556   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0374   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.3065   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.7979   -3.8384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.1096   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6146   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4413   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0213    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    0.1102    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.3384    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    1.4970    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.4329    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -0.7992    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -1.8761    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.6772    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993   -0.4423    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2803    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    0.6081    0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.8932    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9341    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.3480   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    1.2762    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    1.8494   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847    1.0075   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699   -0.0968   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -0.9495   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -0.9102    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.8678    3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    0.6383    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.1891   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.3391   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.0018    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.6779    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.1741    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.4423   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -2.8394    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -2.4862    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    2.6417    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515    2.2190   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    1.7729   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9098    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.0369    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.7490   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.6808    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    2.7468    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    2.2439   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160   -0.6633   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    0.2946   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.8637   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146   -1.3448    0.7538 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  2  0
  9 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  3  1  0
 24  4  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  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      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.520  -1.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.046  -2.485   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.057  -3.664   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.540  -3.397   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.013  -1.950   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.530   0.677   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.046   0.945   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0       9.336   3.850   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    3                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   26   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   21   28                                                       
CONECT   28   27                                                            
CONECT   29   17                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0253359
HETATM    1  C1  UNL     1      -4.650  -0.450   2.620  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.800  -0.646   1.586  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.185  -0.222   0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.006  -0.556  -0.564  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.190  -1.037  -1.825  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.057  -1.307  -2.580  1.00  0.00           C  
HETATM    7  F1  UNL     1      -2.287  -1.798  -3.838  1.00  0.00           F  
HETATM    8  C6  UNL     1      -0.783  -1.110  -2.119  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.589  -0.615  -0.830  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.712  -0.441  -0.450  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.221   0.021   0.752  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.694   0.110   0.672  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.261   1.338   0.330  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.624   1.497   0.237  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.458   0.433   0.483  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.919  -0.799   0.825  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.728  -1.876   1.079  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.099  -1.677   0.979  1.00  0.00           C  
HETATM   19  C16 UNL     1       7.599  -0.442   0.639  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.842  -0.280   0.551  1.00  0.00           O  
HETATM   21  N1  UNL     1       6.807   0.608   0.391  1.00  0.00           N  
HETATM   22  C17 UNL     1       7.375   1.893   0.034  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.522  -0.934   0.913  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.705  -0.348  -0.077  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.293   1.276   0.281  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.591   1.849  -0.133  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.685   1.008  -0.105  1.00  0.00           O  
HETATM   28  C22 UNL     1      -6.370  -0.097  -0.896  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.397  -0.950  -0.112  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.632  -0.910   2.606  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.149  -0.868   3.547  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.787   0.638   2.896  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.178  -1.189  -2.216  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.069  -1.339  -2.755  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.820   1.002   1.086  1.00  0.00           H  
HETATM   36  H7  UNL     1       0.997  -0.678   1.594  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.602   2.174   0.136  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.065   2.442  -0.028  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.365  -2.839   1.343  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.784  -2.486   1.168  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.236   2.642   0.824  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.952   2.219  -0.951  1.00  0.00           H  
HETATM   43  H14 UNL     1       8.478   1.773  -0.099  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.135  -1.910   1.183  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.579   0.037   0.947  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.496   1.749  -0.361  1.00  0.00           H  
HETATM   47  H18 UNL     1      -4.056   1.681   1.309  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.863   2.747   0.491  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.530   2.244  -1.180  1.00  0.00           H  
HETATM   50  H21 UNL     1      -7.316  -0.663  -1.015  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.965   0.295  -1.842  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.213  -1.864  -0.709  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.015  -1.345   0.754  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4   25   29
CONECT    4    5    5   24
CONECT    5    6   33
CONECT    6    7    8    8
CONECT    8    9   34
CONECT    9   10   24   24
CONECT   10   11
CONECT   11   12   35   36
CONECT   12   13   13   23
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   21
CONECT   16   17   23   23
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   41   42   43
CONECT   23   44
CONECT   24   45
CONECT   25   26   46   47
CONECT   26   27   48   49
CONECT   27   28
CONECT   28   29   50   51
CONECT   29   52   53
END

HMDB0253359
     RDKit          3D
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.6496   -0.4505    2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -0.6463    1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -0.2217    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -0.5556   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -1.0374   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -1.3065   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -1.7979   -3.8384 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -1.1096   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.6146   -0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.4413   -0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0213    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    0.1102    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.3384    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    1.4970    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4580    0.4329    0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192   -0.7992    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -1.8761    1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993   -1.6772    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5993   -0.4423    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8419   -0.2803    0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073    0.6081    0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    1.8932    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9341    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.3480   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    1.2762    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911    1.8494   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847    1.0075   -0.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3699   -0.0968   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969   -0.9495   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -0.9102    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.8678    3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    0.6383    2.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.1891   -2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -1.3391   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.0018    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.6779    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    2.1741    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0653    2.4423   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -2.8394    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -2.4862    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355    2.6417    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9515    2.2190   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    1.7729   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -1.9098    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    0.0369    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    1.7490   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    1.6808    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8626    2.7468    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    2.2439   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160   -0.6633   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650    0.2946   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2128   -1.8637   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146   -1.3448    0.7538 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
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 15 16  1  0
 16 17  1  0
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 19 20  2  0
 19 21  1  0
 21 22  1  0
 16 23  2  0
  9 24  2  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  3  1  0
 24  4  1  0
 23 12  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  8 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
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 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-((3-Fluoro-5-(4-methoxy-3,4,5,6-tetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-methylquinol-2-one	HMDB
ICI-D2138	HMDB
ICI D2138	MeSH

Chemical Formula

C₂₃H₂₄FNO₄

Average Molecular Weight

397.446

Monoisotopic Molecular Weight

397.16893642

IUPAC Name

6-{[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl}-1-methyl-1,2-dihydroquinolin-2-one

Traditional Name

6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxymethyl]-1-methylquinolin-2-one

CAS Registry Number

Not Available

SMILES

COC1(CCOCC1)C1=CC(OCC2=CC3=C(C=C2)N(C)C(=O)C=C3)=CC(F)=C1

InChI Identifier

InChI=1S/C23H24FNO4/c1-25-21-5-3-16(11-17(21)4-6-22(25)26)15-29-20-13-18(12-19(24)14-20)23(27-2)7-9-28-10-8-23/h3-6,11-14H,7-10,15H2,1-2H3

InChI Key

SLZBEPLWGGRZAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroquinolones. Hydroquinolones are compounds containing a hydrogenated quinoline bearing a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroquinolones

Alternative Parents

Substituents

Dihydroquinolone
Dihydroquinoline
Benzylether
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyridinone
Halobenzene
Fluorobenzene
Benzenoid
Pyridine
Aryl halide
Aryl fluoride
Oxane
Monocyclic benzene moiety
Heteroaromatic compound
Lactam
Dialkyl ether
Ether
Oxacycle
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen 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	3.14	ALOGPS
logP	2.93	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.62 m³·mol⁻¹	ChemAxon
Polarizability	42.24 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]+	204.185	30932474
DeepCCS	[M-H]-	201.827	30932474
DeepCCS	[M-2H]-	235.775	30932474
DeepCCS	[M+Na]+	211.004	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	196.2	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one	COC1(CCOCC1)C1=CC(OCC2=CC3=C(C=C2)N(C)C(=O)C=C3)=CC(F)=C1	4155.1	Standard polar	33892256
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one	COC1(CCOCC1)C1=CC(OCC2=CC3=C(C=C2)N(C)C(=O)C=C3)=CC(F)=C1	3058.8	Standard non polar	33892256
6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one	COC1(CCOCC1)C1=CC(OCC2=CC3=C(C=C2)N(C)C(=O)C=C3)=CC(F)=C1	3403.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1209000000-f2ac2041e400bdf2e3cc	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 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 - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 10V, Positive-QTOF	splash10-00kb-0209000000-3aafae1769aa6ae5b770	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 20V, Positive-QTOF	splash10-0giv-2109000000-057839dc99638056062a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 40V, Positive-QTOF	splash10-00di-1900000000-90e047157d700826a286	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 10V, Negative-QTOF	splash10-0002-0009000000-0b7c237c3967873484e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 20V, Negative-QTOF	splash10-0829-2609000000-b18b530cbb21b477c0a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one 40V, Negative-QTOF	splash10-0abc-2609000000-14bf95b4d1c9c463a268	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

116847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132306

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 6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one (HMDB0253359)

MOL for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

3D MOL for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

3D SDF for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

3D-SDF for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

PDB for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

3D PDB for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

SMILES for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

INCHI for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

Structure for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

3D Structure for HMDB0253359 (6-[[3-Fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra