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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:30:41 UTC

Update Date

2021-09-26 23:18:25 UTC

HMDB ID

HMDB0260336

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-

Description

N-[(3-{3-fluoro-4-[6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on N-[(3-{3-fluoro-4-[6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-(((5s)-3-(3-fluoro-4-(6-(1-methyl-1h-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)- 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


  Mrv1652309122102312D          

 30 33  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -8.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -9.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -10.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339  -10.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665  -10.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819  -10.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -6.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END

HMDB0260336
     RDKit          3D
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -7.7498   -0.3242    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139    0.0224    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.1477    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   -0.9355    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.6479   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.5410   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    0.2519   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.6008   -1.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.3608   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.1540   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.9042    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.0981   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.3377   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.7001    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    0.4716    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -0.7815    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -1.1042    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.4006    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -2.4071    1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -1.1809    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -0.3681    1.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    1.0701    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.8146    0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -1.5931    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8890   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.8923   -1.9209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.6391   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    1.1726   -2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    1.9229   -3.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.7216   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -1.1032    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7711    0.5778    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7714   -0.7644    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -1.8688    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -0.4882   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.5106   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4339   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.8506   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    0.8198    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.9549    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.5440    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.6996   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.3315    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3558    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.4322   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    1.6421    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.4540    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.2597   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 30  6  1  0
 27  9  1  0
 24 13  1  0
 21 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 27 48  1  0
M  END


  Mrv1652309122102312D          

 30 33  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -6.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -7.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -7.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -8.2330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -9.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311   -8.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -9.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -10.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339  -10.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665  -10.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819  -10.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -6.1445    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260336

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=NN=C1C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(CNC(C)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN7O3/c1-11(28)21-9-14-10-27(19(29)30-14)13-4-5-15(16(20)7-13)12-3-6-17(22-8-12)18-23-24-25-26(18)2/h3-8,14H,9-10H2,1-2H3,(H,21,28)

> <INCHI_KEY>
XLLXHGCGAQJLLK-UHFFFAOYSA-N

> <FORMULA>
C19H18FN7O3

> <MOLECULAR_WEIGHT>
411.397

> <EXACT_MASS>
411.145515631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34962092875684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-{3-fluoro-4-[6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.966759644666666

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.98354245186129

> <JCHEM_PKA_STRONGEST_BASIC>
-0.35081417168305806

> <JCHEM_POLAR_SURFACE_AREA>
115.13

> <JCHEM_REFRACTIVITY>
126.15720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-{3-fluoro-4-[6-(1-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260336
     RDKit          3D
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -7.7498   -0.3242    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139    0.0224    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.1477    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   -0.9355    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.6479   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.5410   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    0.2519   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.6008   -1.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.3608   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.1540   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.9042    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.0981   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.3377   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.7001    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    0.4716    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -0.7815    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -1.1042    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.4006    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -2.4071    1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -1.1809    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -0.3681    1.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    1.0701    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.8146    0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -1.5931    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8890   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.8923   -1.9209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.6391   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    1.1726   -2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    1.9229   -3.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.7216   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -1.1032    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7711    0.5778    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7714   -0.7644    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -1.8688    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -0.4882   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.5106   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4339   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.8506   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    0.8198    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.9549    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.5440    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.6996   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.3315    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3558    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.4322   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    1.6421    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.4540    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.2597   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 30  6  1  0
 27  9  1  0
 24 13  1  0
 21 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.104  -9.300   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.564  -9.300   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.342 -10.546   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.088  -7.835   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.009 -10.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.540 -10.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.819 -13.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.724 -14.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.161 -15.368   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.535 -16.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.003 -16.936   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.098 -15.690   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.440 -18.021   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.980 -18.021   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      10.456 -19.486   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       9.210 -20.391   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       7.964 -19.486   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.499 -19.962   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       6.977 -11.470   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6                                                       
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0260336
HETATM    1  C1  UNL     1      -7.750  -0.324   2.190  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.214   0.022   0.835  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.467   1.148   0.353  1.00  0.00           O  
HETATM    4  N1  UNL     1      -6.434  -0.935   0.136  1.00  0.00           N  
HETATM    5  C3  UNL     1      -5.895  -0.648  -1.173  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.962   0.541  -1.182  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.698   0.252  -0.401  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.613   0.601  -1.325  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.247   0.361  -1.008  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.613   1.154  -0.070  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.713   0.904   0.221  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.459  -0.098  -0.369  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.852  -0.338  -0.043  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.743   0.700   0.043  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.098   0.472   0.358  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.551  -0.782   0.584  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.924  -1.104   0.915  1.00  0.00           C  
HETATM   18  N3  UNL     1       7.327  -2.401   1.138  1.00  0.00           N  
HETATM   19  N4  UNL     1       8.614  -2.407   1.416  1.00  0.00           N  
HETATM   20  N5  UNL     1       9.042  -1.181   1.379  1.00  0.00           N  
HETATM   21  N6  UNL     1       7.995  -0.368   1.068  1.00  0.00           N  
HETATM   22  C15 UNL     1       8.119   1.070   0.941  1.00  0.00           C  
HETATM   23  N7  UNL     1       4.642  -1.815   0.494  1.00  0.00           N  
HETATM   24  C16 UNL     1       3.366  -1.593   0.196  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.802  -0.889  -1.314  1.00  0.00           C  
HETATM   26  F1  UNL     1       1.507  -1.892  -1.921  1.00  0.00           F  
HETATM   27  C18 UNL     1      -0.521  -0.639  -1.604  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.180   1.173  -2.485  1.00  0.00           C  
HETATM   29  O2  UNL     1      -2.571   1.923  -3.287  1.00  0.00           O  
HETATM   30  O3  UNL     1      -4.504   0.722  -2.513  1.00  0.00           O  
HETATM   31  H1  UNL     1      -7.108  -1.103   2.650  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.771   0.578   2.819  1.00  0.00           H  
HETATM   33  H3  UNL     1      -8.771  -0.764   2.062  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.235  -1.869   0.557  1.00  0.00           H  
HETATM   35  H5  UNL     1      -6.718  -0.488  -1.898  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.287  -1.511  -1.555  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.472   1.434  -0.815  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.647  -0.851  -0.201  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.633   0.820   0.543  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.143   1.955   0.426  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.168   1.544   0.955  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.403   1.700  -0.132  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.743   1.331   0.410  1.00  0.00           H  
HETATM   44  H14 UNL     1       9.208   1.356   1.186  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.929   1.432  -0.086  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.558   1.642   1.704  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.704  -2.454   0.142  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.014  -1.260  -2.336  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5   34
CONECT    5    6   35   36
CONECT    6    7   30   37
CONECT    7    8   38   39
CONECT    8    9   28
CONECT    9   10   10   27
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   25
CONECT   13   14   14   24
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   23
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20   20
CONECT   20   21
CONECT   21   22
CONECT   22   44   45   46
CONECT   23   24   24
CONECT   24   47
CONECT   25   26   27   27
CONECT   27   48
CONECT   28   29   29   30
END

HMDB0260336
     RDKit          3D
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)...
 48 51  0  0  0  0  0  0  0  0999 V2000
   -7.7498   -0.3242    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139    0.0224    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    1.1477    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4341   -0.9355    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953   -0.6479   -1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.5410   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    0.2519   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133    0.6008   -1.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.3608   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.1540   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.9042    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.0981   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -0.3377   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    0.7001    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0982    0.4716    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -0.7815    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239   -1.1042    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269   -2.4006    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6135   -2.4071    1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424   -1.1809    1.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9954   -0.3681    1.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1188    1.0701    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422   -1.8146    0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -1.5931    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.8890   -1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -1.8923   -1.9209 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -0.6391   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    1.1726   -2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    1.9229   -3.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.7216   -2.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -1.1032    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7711    0.5778    2.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7714   -0.7644    2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -1.8688    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7183   -0.4882   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -1.5106   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720    1.4339   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.8506   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    0.8198    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    1.9549    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    1.5440    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    1.6996   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.3315    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3558    1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    1.4322   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583    1.6421    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037   -2.4540    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.2597   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 25 27  2  0
  8 28  1  0
 28 29  2  0
 28 30  1  0
 30  6  1  0
 27  9  1  0
 24 13  1  0
 21 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 24 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(3-{3-fluoro-4-[6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]ethanimidate	Generator

Chemical Formula

C₁₉H₁₈FN₇O₃

Average Molecular Weight

411.397

Monoisotopic Molecular Weight

411.145515631

IUPAC Name

N-[(3-{3-fluoro-4-[6-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

Traditional Name

N-[(3-{3-fluoro-4-[6-(1-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methyl]acetamide

CAS Registry Number

Not Available

SMILES

CN1N=NN=C1C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(CNC(C)=O)OC1=O

InChI Identifier

InChI=1S/C19H18FN7O3/c1-11(28)21-9-14-10-27(19(29)30-14)13-4-5-15(16(20)7-13)12-3-6-17(22-8-12)18-23-24-25-26(18)2/h3-8,14H,9-10H2,1-2H3,(H,21,28)

InChI Key

XLLXHGCGAQJLLK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Oxazolidinone
Benzenoid
Azole
Heteroaromatic compound
Oxazolidine
Carbamic acid ester
Tetrazole
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.91	ALOGPS
logP	0.97	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.98	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	115.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.16 m³·mol⁻¹	ChemAxon
Polarizability	41.35 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
AllCCS	[M+H]+	196.587	32859911
AllCCS	[M+H-H2O]+	193.987	32859911
AllCCS	[M+Na]+	199.667	32859911
AllCCS	[M+NH4]+	198.982	32859911
AllCCS	[M-H]-	195.565	32859911
AllCCS	[M+Na-2H]-	195.715	32859911
AllCCS	[M+HCOO]-	196.031	32859911
DeepCCS	[M+H]+	194.849	30932474
DeepCCS	[M-H]-	192.491	30932474
DeepCCS	[M-2H]-	225.986	30932474
DeepCCS	[M+Na]+	201.214	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-	CN1N=NN=C1C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(CNC(C)=O)OC1=O	4268.8	Standard polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-	CN1N=NN=C1C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(CNC(C)=O)OC1=O	3832.6	Standard non polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-	CN1N=NN=C1C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(CNC(C)=O)OC1=O	4064.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C	3840.0	Semi standard non polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C	3694.5	Standard non polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C	5392.4	Standard polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	4059.3	Semi standard non polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	3895.7	Standard non polar	33892256
Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-,1TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(C3=CC=C(C4=NN=NN4C)N=C3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	5329.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-6039000000-65ed7b00bf3197cb0e5d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

57430830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)- (HMDB0260336)

MOL for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

3D MOL for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

3D SDF for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

3D-SDF for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

PDB for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

3D PDB for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

SMILES for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

INCHI for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

Structure for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

3D Structure for HMDB0260336 (Acetamide, N-(((5S)-3-(3-fluoro-4-(6-(1-methyl-1H-tetrazol-5-yl)-3-pyridinyl)phenyl)-2-oxo-5-oxazolidinyl)methyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra