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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:27:49 UTC

Update Date

2021-09-26 23:04:06 UTC

HMDB ID

HMDB0251836

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Eperezolid

Description

Eperezolid belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Eperezolid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Eperezolid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Eperezolid 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

  Mrv1652309112111282D          

 28 30  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 N   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 N   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
    5.3419   -9.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859  -10.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708  -11.0752    0.0000 O   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  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

HMDB0251836
     RDKit          3D
Eperezolid
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.2457    1.0261   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168    0.7699   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.0412   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.2715   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -0.0339    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.0689    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4917   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.0671    0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.9324    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.1241   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.2644   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.6259    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.4788    0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.2902    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.3761    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    0.4195    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    1.2286    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    1.2822    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777    2.0415   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    2.7755   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.3928   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -0.5175   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.6725    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.5983    1.7026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.8468    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.7673    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.6804    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.2044    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.9858   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.2071   -3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    1.0666   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    0.0847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.9011    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.3478    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -2.0431    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.6127    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.8036   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.8303   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.1165   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    0.7283    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0422    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.4191    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.0096    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.4110   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.7601   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    2.8895    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.4370   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.0370   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5515   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.1300   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -2.7060    1.8286 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28  6  1  0
 25  9  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
M  END

  Mrv1652309112111282D          

 28 30  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 N   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 N   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
    5.3419   -9.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859  -10.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708  -11.0752    0.0000 O   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  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251836

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCC1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)

> <INCHI_KEY>
SIMWTRCFFSTNMG-UHFFFAOYSA-N

> <FORMULA>
C18H23FN4O5

> <MOLECULAR_WEIGHT>
394.403

> <EXACT_MASS>
394.16524802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08693716167082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.8880700253333327

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879708022392176

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606821912205646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47476991442744987

> <JCHEM_POLAR_SURFACE_AREA>
102.42

> <JCHEM_REFRACTIVITY>
97.42379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251836
     RDKit          3D
Eperezolid
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.2457    1.0261   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168    0.7699   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.0412   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.2715   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -0.0339    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.0689    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4917   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.0671    0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.9324    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.1241   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.2644   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.6259    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.4788    0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.2902    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.3761    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    0.4195    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    1.2286    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    1.2822    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777    2.0415   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    2.7755   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.3928   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -0.5175   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.6725    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.5983    1.7026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.8468    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.7673    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.6804    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.2044    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.9858   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.2071   -3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    1.0666   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    0.0847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.9011    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.3478    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -2.0431    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.6127    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.8036   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.8303   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.1165   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    0.7283    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0422    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.4191    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.0096    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.4110   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.7601   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    2.8895    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.4370   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.0370   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5515   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.1300   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -2.7060    1.8286 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28  6  1  0
 25  9  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  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  -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  N   UNK     0       5.724 -14.283   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.256 -14.122   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.161 -15.368   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       7.535 -16.775   0.000  0.00  0.00           N+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  O   UNK     0       9.972 -17.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.814 -19.428   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.719 -20.674   0.000  0.00  0.00           O+0
HETATM   28  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   28                                                  
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   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0251836
HETATM    1  C1  UNL     1      -7.246   1.026  -3.104  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.317   0.770  -1.933  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.128   1.041  -2.145  1.00  0.00           O  
HETATM    4  N1  UNL     1      -6.801   0.272  -0.740  1.00  0.00           N  
HETATM    5  C3  UNL     1      -6.136  -0.034   0.450  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.058  -1.069   0.484  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.775  -0.492  -0.029  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.741  -1.067   0.819  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.326  -0.932   0.653  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.818   0.124  -0.072  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.534   0.264  -0.198  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.409  -0.626   0.382  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.821  -0.479   0.269  1.00  0.00           N  
HETATM   14  C10 UNL     1       3.580  -0.290   1.495  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.072  -0.376   1.277  1.00  0.00           C  
HETATM   16  N4  UNL     1       5.447   0.420   0.127  1.00  0.00           N  
HETATM   17  C12 UNL     1       6.600   1.229   0.200  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.309   1.282   1.225  1.00  0.00           O  
HETATM   19  C13 UNL     1       6.978   2.041  -0.991  1.00  0.00           C  
HETATM   20  O3  UNL     1       8.146   2.776  -0.719  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.663   0.393  -1.082  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.482  -0.517  -1.016  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.885  -1.673   1.099  1.00  0.00           C  
HETATM   24  F1  UNL     1       1.703  -2.598   1.703  1.00  0.00           F  
HETATM   25  C17 UNL     1      -0.491  -1.847   1.249  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.386  -1.767   1.862  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.973  -2.680   2.620  1.00  0.00           O  
HETATM   28  O5  UNL     1      -4.687  -1.204   1.898  1.00  0.00           O  
HETATM   29  H1  UNL     1      -7.769   1.986  -2.973  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.997   0.207  -3.158  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.681   1.067  -4.051  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.903   0.085  -0.720  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.653   0.901   0.905  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.870  -0.348   1.260  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.309  -2.043   0.074  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.814   0.613   0.108  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.570  -0.804  -1.083  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.525   0.830  -0.534  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.898   1.116  -0.783  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.370   0.728   1.862  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.299  -1.042   2.250  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.423  -1.419   1.110  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.550  -0.010   2.210  1.00  0.00           H  
HETATM   44  H16 UNL     1       7.108   1.411  -1.902  1.00  0.00           H  
HETATM   45  H17 UNL     1       6.148   2.760  -1.171  1.00  0.00           H  
HETATM   46  H18 UNL     1       8.234   2.890   0.276  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.342   1.437  -1.295  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.350   0.037  -1.892  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.749  -1.551  -1.304  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.733  -0.130  -1.767  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.860  -2.706   1.829  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   28   35
CONECT    7    8   36   37
CONECT    8    9   26
CONECT    9   10   10   25
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   23
CONECT   13   14   22
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   21
CONECT   17   18   18   19
CONECT   19   20   44   45
CONECT   20   46
CONECT   21   22   47   48
CONECT   22   49   50
CONECT   23   24   25   25
CONECT   25   51
CONECT   26   27   27   28
END

HMDB0251836
     RDKit          3D
Eperezolid
 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.2457    1.0261   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3168    0.7699   -1.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1279    1.0412   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8015    0.2715   -0.7399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358   -0.0339    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -1.0689    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -0.4917   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.0671    0.8186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.9324    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.1241   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5344    0.2644   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.6259    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -0.4788    0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -0.2902    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.3761    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472    0.4195    0.1271 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005    1.2286    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086    1.2822    1.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777    2.0415   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457    2.7755   -0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    0.3928   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -0.5175   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848   -1.6725    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029   -2.5983    1.7026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -1.8468    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.7673    1.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -2.6804    2.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867   -1.2044    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7688    1.9858   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.2071   -3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809    1.0666   -4.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9030    0.0847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525    0.9011    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -0.3478    1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088   -2.0431    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8138    0.6127    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.8036   -1.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.8303   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    1.1165   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    0.7283    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -1.0422    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -1.4191    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.0096    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.4110   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    2.7601   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336    2.8895    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.4370   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.0370   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -1.5515   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.1300   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595   -2.7060    1.8286 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  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  2  0
  8 26  1  0
 26 27  2  0
 26 28  1  0
 28  6  1  0
 25  9  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃FN₄O₅

Average Molecular Weight

394.403

Monoisotopic Molecular Weight

394.16524802

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)NCC1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO

InChI Identifier

InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)

InChI Key

SIMWTRCFFSTNMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
Fluorobenzene
Oxazolidinone
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Benzenoid
Tertiary carboxylic acid amide
Carbamic acid ester
Oxazolidine
Acetamide
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Amine
Hydrocarbon derivative
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)

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	-0.3	ALOGPS
logP	-0.89	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.42 m³·mol⁻¹	ChemAxon
Polarizability	40.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	194.586	30932474
DeepCCS	[M-H]-	192.228	30932474
DeepCCS	[M-2H]-	225.904	30932474
DeepCCS	[M+Na]+	201.132	30932474
AllCCS	[M+H]+	188.4	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eperezolid	CC(=O)NCC1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO	4155.0	Standard polar	33892256
Eperezolid	CC(=O)NCC1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO	3337.6	Standard non polar	33892256
Eperezolid	CC(=O)NCC1CN(C(=O)O1)C1=CC(F)=C(C=C1)N1CCN(CC1)C(=O)CO	4060.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eperezolid,2TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C	3609.4	Semi standard non polar	33892256
Eperezolid,2TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C	3410.4	Standard non polar	33892256
Eperezolid,2TMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C	4431.5	Standard polar	33892256
Eperezolid,2TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	4012.9	Semi standard non polar	33892256
Eperezolid,2TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	3887.6	Standard non polar	33892256
Eperezolid,2TBDMS,isomer #1	CC(=O)N(CC1CN(C2=CC=C(N3CCN(C(=O)CO[Si](C)(C)C(C)(C)C)CC3)C(F)=C2)C(=O)O1)[Si](C)(C)C(C)(C)C	4446.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-5069000000-5561fd72f4b500bd6920	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eperezolid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Eperezolid 10V, Positive-QTOF	splash10-0002-0009000000-e1920207d84d750fe3c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eperezolid 20V, Positive-QTOF	splash10-0f79-1029000000-af2d9a138bc52a1758de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eperezolid 40V, Positive-QTOF	splash10-0kbf-6294000000-c04c46a5f05bf1566ade	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eperezolid 10V, Negative-QTOF	splash10-0006-2009000000-20900054fd5b0ec7f901	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eperezolid 20V, Negative-QTOF	splash10-0a4i-9026000000-6664c5d9274392599dbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eperezolid 40V, Negative-QTOF	splash10-0006-9186000000-938cb9d4125815eb02fd	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

10446250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Eperezolid

METLIN ID

Not Available

PubChem Compound

23278464

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 Eperezolid (HMDB0251836)

MOL for HMDB0251836 (Eperezolid)

3D MOL for HMDB0251836 (Eperezolid)

3D SDF for HMDB0251836 (Eperezolid)

3D-SDF for HMDB0251836 (Eperezolid)

PDB for HMDB0251836 (Eperezolid)

3D PDB for HMDB0251836 (Eperezolid)

SMILES for HMDB0251836 (Eperezolid)

INCHI for HMDB0251836 (Eperezolid)

Structure for HMDB0251836 (Eperezolid)

3D Structure for HMDB0251836 (Eperezolid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra