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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:30:43 UTC

Update Date

2021-09-26 23:15:55 UTC

HMDB ID

HMDB0258775

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tedizolid phosphate

Description

[(3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methoxy]phosphonic 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 [(3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methoxy]phosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tedizolid phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tedizolid phosphate 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


  Mrv1652309112122312D          

 31 34  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   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 N   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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339  -10.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819  -10.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860  -10.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575  -11.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421  -11.7556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268  -12.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872  -12.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971  -10.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -6.8119    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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

HMDB0258775
     RDKit          3D
Tedizolid phosphate
 47 50  0  0  0  0  0  0  0  0999 V2000
   10.2413    0.0938   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -0.4095   -0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674   -1.5530    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.6950    0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.6143   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.4010   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.3418    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.1915    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.0501    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.2143    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7038   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    0.9463   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.7032    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.9559    0.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.4516   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.4809    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    0.4068    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -0.8644   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   -1.0588   -1.1028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0965   -0.4327   -2.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2928   -0.2142   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -2.6632   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.7596    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.8202    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.5333    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.2164    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.0238    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.5006    2.5535 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.8975   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.7050   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.1797   -0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.7330   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.5073   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609    0.8573   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -2.2545    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.9218    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.8892   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    1.3307   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.5618   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.1848   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.2785    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    0.4753    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2072   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    0.7333   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -3.3042   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.0110    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.8032   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
  5 31  2  0
 31  2  1  0
 30  6  1  0
 27 10  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
 29 47  1  0
M  END


  Mrv1652309112122312D          

 31 34  0  0  0  0            999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 N   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 N   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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -9.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339  -10.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665  -10.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819  -10.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860  -10.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575  -11.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3421  -11.7556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.1268  -12.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872  -12.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971  -10.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2227   -6.8119    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
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258775

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(COP(O)(O)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)

> <INCHI_KEY>
QCGUSIANLFXSGE-UHFFFAOYSA-N

> <FORMULA>
C17H16FN6O6P

> <MOLECULAR_WEIGHT>
450.323

> <EXACT_MASS>
450.08529742

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97018094952091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.9684143536666665

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.370879648072013

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3456748084071446

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5758292426978868

> <JCHEM_POLAR_SURFACE_AREA>
152.79

> <JCHEM_REFRACTIVITY>
125.92879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258775
     RDKit          3D
Tedizolid phosphate
 47 50  0  0  0  0  0  0  0  0999 V2000
   10.2413    0.0938   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -0.4095   -0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674   -1.5530    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.6950    0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.6143   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.4010   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.3418    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.1915    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.0501    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.2143    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7038   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    0.9463   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.7032    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.9559    0.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.4516   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.4809    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    0.4068    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -0.8644   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   -1.0588   -1.1028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0965   -0.4327   -2.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2928   -0.2142   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -2.6632   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.7596    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.8202    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.5333    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.2164    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.0238    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.5006    2.5535 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.8975   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.7050   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.1797   -0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.7330   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.5073   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609    0.8573   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -2.2545    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.9218    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.8892   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    1.3307   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.5618   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.1848   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.2785    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    0.4753    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2072   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    0.7333   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -3.3042   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.0110    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.8032   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
  5 31  2  0
 31  2  1  0
 30  6  1  0
 27 10  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
 29 47  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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       2.580  -7.835   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.564  -9.300   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.088  -7.835   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.009 -10.546   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.540 -10.385   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.446 -11.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.819 -13.037   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.288 -13.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.382 -11.953   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.724 -14.283   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.535 -16.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.003 -16.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.098 -15.690   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.440 -18.021   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.980 -18.021   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.456 -19.486   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.210 -20.391   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.964 -19.486   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.499 -19.962   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.921 -19.962   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.241 -21.468   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      13.705 -21.944   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      15.170 -22.420   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.229 -23.408   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.181 -20.479   0.000  0.00  0.00           O+0
HETATM   31  F   UNK     0       7.882 -12.716   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   14                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258775
HETATM    1  C1  UNL     1      10.241   0.094  -0.968  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.955  -0.409  -0.524  1.00  0.00           N  
HETATM    3  N2  UNL     1       8.767  -1.553   0.077  1.00  0.00           N  
HETATM    4  N3  UNL     1       7.482  -1.695   0.338  1.00  0.00           N  
HETATM    5  C2  UNL     1       6.821  -0.614  -0.106  1.00  0.00           C  
HETATM    6  C3  UNL     1       5.385  -0.401  -0.002  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.578  -1.342   0.589  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.212  -1.191   0.714  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.636  -0.050   0.227  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.200   0.214   0.307  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.465   0.704  -0.753  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.891   0.946  -0.654  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.557   0.703   0.521  1.00  0.00           C  
HETATM   14  N4  UNL     1      -2.934   0.956   0.606  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.038   0.452  -0.189  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.157   0.481   0.831  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.521   0.407   0.198  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.652  -0.864  -0.359  1.00  0.00           O  
HETATM   19  P1  UNL     1      -8.161  -1.059  -1.103  1.00  0.00           P  
HETATM   20  O2  UNL     1      -8.097  -0.433  -2.460  1.00  0.00           O  
HETATM   21  O3  UNL     1      -9.293  -0.214  -0.172  1.00  0.00           O  
HETATM   22  O4  UNL     1      -8.621  -2.663  -1.202  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.931   1.760   1.434  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.540   1.820   1.561  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.889   2.533   2.399  1.00  0.00           O  
HETATM   26  C15 UNL     1      -0.851   0.216   1.590  1.00  0.00           C  
HETATM   27  C16 UNL     1       0.513  -0.024   1.479  1.00  0.00           C  
HETATM   28  F1  UNL     1       1.162  -0.501   2.554  1.00  0.00           F  
HETATM   29  C17 UNL     1       3.450   0.897  -0.368  1.00  0.00           C  
HETATM   30  N5  UNL     1       4.778   0.705  -0.467  1.00  0.00           N  
HETATM   31  N6  UNL     1       7.762   0.180  -0.643  1.00  0.00           N  
HETATM   32  H1  UNL     1      10.979  -0.733  -1.020  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.087   0.507  -1.990  1.00  0.00           H  
HETATM   34  H3  UNL     1      10.661   0.857  -0.282  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.031  -2.255   0.979  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.580  -1.922   1.174  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.010   0.889  -1.674  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.377   1.331  -1.543  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.852  -0.562  -0.582  1.00  0.00           H  
HETATM   40  H9  UNL     1      -4.267   1.185  -1.008  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.997  -0.279   1.595  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.262   0.475   1.017  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.627   1.207  -0.549  1.00  0.00           H  
HETATM   44  H13 UNL     1      -9.014   0.733  -0.043  1.00  0.00           H  
HETATM   45  H14 UNL     1      -7.891  -3.304  -1.223  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.344   0.011   2.539  1.00  0.00           H  
HETATM   47  H16 UNL     1       3.007   1.803  -0.756  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31
CONECT    3    4    4
CONECT    4    5
CONECT    5    6   31   31
CONECT    6    7    7   30
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   29
CONECT   10   11   11   27
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   26
CONECT   14   15   24
CONECT   15   16   39   40
CONECT   16   17   23   41
CONECT   17   18   42   43
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   27   46
CONECT   27   28
CONECT   29   30   30   47
END

HMDB0258775
     RDKit          3D
Tedizolid phosphate
 47 50  0  0  0  0  0  0  0  0999 V2000
   10.2413    0.0938   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547   -0.4095   -0.5243 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674   -1.5530    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4823   -1.6950    0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -0.6143   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.4010   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.3418    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -1.1915    0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -0.0501    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.2143    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.7038   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    0.9463   -0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.7032    0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.9559    0.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.4516   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.4809    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    0.4068    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6521   -0.8644   -0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1612   -1.0588   -1.1028 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.0965   -0.4327   -2.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2928   -0.2142   -0.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6214   -2.6632   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    1.7596    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402    1.8202    1.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    2.5333    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.2164    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.0238    1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.5006    2.5535 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.8975   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    0.7050   -0.4666 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7621    0.1797   -0.6434 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9789   -0.7330   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    0.5073   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609    0.8573   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -2.2545    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.9218    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    0.8892   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    1.3307   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.5618   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.1848   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.2785    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2617    0.4753    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266    1.2072   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0137    0.7333   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -3.3042   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    0.0110    2.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    1.8032   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
  5 31  2  0
 31  2  1  0
 30  6  1  0
 27 10  1  0
 24 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  7 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 22 45  1  0
 26 46  1  0
 29 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(3-{3-fluoro-4-[6-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl)methoxy]phosphonate	Generator
Tedizolid phosphoric acid	Generator

Chemical Formula

C₁₇H₁₆FN₆O₆P

Average Molecular Weight

450.323

Monoisotopic Molecular Weight

450.08529742

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(COP(O)(O)=O)OC1=O

InChI Identifier

InChI=1S/C17H16FN6O6P/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(30-17(24)25)9-29-31(26,27)28/h2-7,12H,8-9H2,1H3,(H2,26,27,28)

InChI Key

QCGUSIANLFXSGE-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
Monoalkyl phosphate
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Organic phosphoric acid derivative
Oxazolidinone
Phosphoric acid ester
Alkyl phosphate
Benzenoid
Heteroaromatic compound
Oxazolidine
Carbamic acid ester
Tetrazole
Azole
Oxacycle
Azacycle
Carbonyl group
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	0.82	ALOGPS
logP	1.97	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.93 m³·mol⁻¹	ChemAxon
Polarizability	41.97 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.342	30932474
DeepCCS	[M-H]-	196.946	30932474
DeepCCS	[M-2H]-	229.829	30932474
DeepCCS	[M+Na]+	205.349	30932474
AllCCS	[M+H]+	198.2	32859911
AllCCS	[M+H-H2O]+	196.1	32859911
AllCCS	[M+NH4]+	200.1	32859911
AllCCS	[M+Na]+	200.6	32859911
AllCCS	[M-H]-	191.3	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tedizolid phosphate	CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(COP(O)(O)=O)OC1=O	4504.6	Standard polar	33892256
Tedizolid phosphate	CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(COP(O)(O)=O)OC1=O	3382.3	Standard non polar	33892256
Tedizolid phosphate	CN1N=NC(=N1)C1=NC=C(C=C1)C1=C(F)C=C(C=C1)N1CC(COP(O)(O)=O)OC1=O	4238.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tedizolid phosphate,1TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	4042.8	Semi standard non polar	33892256
Tedizolid phosphate,1TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	3772.5	Standard non polar	33892256
Tedizolid phosphate,1TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	5720.2	Standard polar	33892256
Tedizolid phosphate,2TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	4018.8	Semi standard non polar	33892256
Tedizolid phosphate,2TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	3796.4	Standard non polar	33892256
Tedizolid phosphate,2TMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC4=O)C=C3F)C=N2)=N1	5002.5	Standard polar	33892256
Tedizolid phosphate,1TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	4253.3	Semi standard non polar	33892256
Tedizolid phosphate,1TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	3990.5	Standard non polar	33892256
Tedizolid phosphate,1TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	5790.5	Standard polar	33892256
Tedizolid phosphate,2TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	4398.4	Semi standard non polar	33892256
Tedizolid phosphate,2TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	4243.4	Standard non polar	33892256
Tedizolid phosphate,2TBDMS,isomer #1	CN1N=NC(C2=CC=C(C3=CC=C(N4CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC4=O)C=C3F)C=N2)=N1	5144.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tedizolid phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9124300000-dff63000126c671f9ae9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tedizolid phosphate 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

9686370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11511576

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 Tedizolid phosphate (HMDB0258775)

MOL for HMDB0258775 (Tedizolid phosphate)

3D MOL for HMDB0258775 (Tedizolid phosphate)

3D SDF for HMDB0258775 (Tedizolid phosphate)

3D-SDF for HMDB0258775 (Tedizolid phosphate)

PDB for HMDB0258775 (Tedizolid phosphate)

3D PDB for HMDB0258775 (Tedizolid phosphate)

SMILES for HMDB0258775 (Tedizolid phosphate)

INCHI for HMDB0258775 (Tedizolid phosphate)

Structure for HMDB0258775 (Tedizolid phosphate)

3D Structure for HMDB0258775 (Tedizolid phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra