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Showing metabocard for 3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile (HMDB0249397)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:54:31 UTC
Update Date2021-09-26 23:00:14 UTC
HMDB IDHMDB0249397
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile
Description3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on 3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((4-(5-(hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

  Mrv1652309112105542D          

 24 26  0  0  0  0            999 V2000
    0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -6.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

HMDB0249397
     RDKit          3D
3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9045    3.0092    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615    1.9628    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    0.6564    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -0.2702   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -1.5180   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -1.8568   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.9556    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -1.2906    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.1544   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.0507   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    1.1536   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.3259   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.2824   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.5199   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.1053    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.0167   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.0794    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    1.1958    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.1349   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.2863   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9807   -2.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.9002    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.0748    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.2777    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199    0.0019   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -2.2329   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.8471   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.6627    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -2.1349   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.9736   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    2.3007   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.8334    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9091    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.9036   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    0.1709   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.8630    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    1.9564    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7291    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.0277    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.0061    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
 16 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
  7 24  2  0
 24  3  1  0
 23 10  1  0
 20 14  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END
Download

3D SDF for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

  Mrv1652309112105542D          

 24 26  0  0  0  0            999 V2000
    0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -6.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -6.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  3  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249397

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1CN(C(=O)O1)C1=CC=C(OCC2=CC=CC(=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2

> <INCHI_KEY>
PICCEPOEDPVTBS-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O4

> <MOLECULAR_WEIGHT>
324.336

> <EXACT_MASS>
324.111007003

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.04683020480276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.3153515426666664

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608044803026843

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5514854408117635

> <JCHEM_POLAR_SURFACE_AREA>
82.78999999999999

> <JCHEM_REFRACTIVITY>
86.45140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

HMDB0249397
     RDKit          3D
3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9045    3.0092    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615    1.9628    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365    0.6564    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -0.2702   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5786   -1.5180   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -1.8568   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483   -0.9556    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090   -1.2906    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.1544   -0.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018   -0.0507   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    1.1536   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.3259   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.2824   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    0.5199   -0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568    0.1053    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.0167   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    0.0794    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545    1.1958    1.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.1349   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.2863   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.9807   -2.1555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -0.9002    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -1.0748    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.2777    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0199    0.0019   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2648   -2.2329   -1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -2.8471   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -1.6627    1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6714   -2.1349   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    1.9736   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    2.3007   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.8334    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    0.9091    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.9036   -0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    0.1709   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -0.8630    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    1.9564    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.7291    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -2.0277    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    1.0061    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  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
 16 19  1  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
  7 24  2  0
 24  3  1  0
 23 10  1  0
 20 14  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END
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PDB for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

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       1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770 -11.610   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.770 -11.610   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.246 -10.145   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.711  -9.669   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.675 -12.856   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.207 -12.695   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23    2   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
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3D PDB for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

COMPND    HMDB0249397
HETATM    1  N1  UNL     1      -6.905   3.009   1.150  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.562   1.963   0.766  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.137   0.656   0.320  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.992  -0.270  -0.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.579  -1.518  -0.660  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.239  -1.857  -0.516  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.348  -0.956   0.038  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.909  -1.291   0.193  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.180  -0.154  -0.160  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.802  -0.051  -0.160  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.200   1.154  -0.534  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.156   1.326  -0.558  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.992   0.282  -0.202  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.388   0.520  -0.245  1.00  0.00           N  
HETATM   15  C12 UNL     1       4.457   0.105   0.629  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.627   0.017  -0.328  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.961   0.079   0.348  1.00  0.00           C  
HETATM   18  O2  UNL     1       7.155   1.196   1.144  1.00  0.00           O  
HETATM   19  O3  UNL     1       5.418   1.135  -1.165  1.00  0.00           O  
HETATM   20  C15 UNL     1       4.026   1.286  -1.281  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.465   1.981  -2.155  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.417  -0.900   0.167  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.035  -1.075   0.190  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.797   0.278   0.446  1.00  0.00           C  
HETATM   25  H1  UNL     1      -8.020   0.002  -0.339  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.265  -2.233  -1.094  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.912  -2.847  -0.852  1.00  0.00           H  
HETATM   28  H4  UNL     1      -2.689  -1.663   1.201  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.671  -2.135  -0.502  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.854   1.974  -0.812  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.531   2.301  -0.864  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.260  -0.833   1.173  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.608   0.909   1.365  1.00  0.00           H  
HETATM   34  H10 UNL     1       5.572  -0.904  -0.913  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.716   0.171  -0.487  1.00  0.00           H  
HETATM   36  H12 UNL     1       7.184  -0.863   0.865  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.585   1.956   0.930  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.041  -1.729   0.454  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.410  -2.028   0.488  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.126   1.006   0.886  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8   24   24
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   11   23
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   22
CONECT   14   15   20
CONECT   15   16   32   33
CONECT   16   17   19   34
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   23   38
CONECT   23   39
CONECT   24   40
END
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SMILES for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

OCC1CN(C(=O)O1)C1=CC=C(OCC2=CC=CC(=C2)C#N)C=C1
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INCHI for HMDB0249397 (3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile)

InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC18H16N2O4
Average Molecular Weight324.336
Monoisotopic Molecular Weight324.111007003
IUPAC Name3-({4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile
Traditional Name3-{4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}benzonitrile
CAS Registry NumberNot Available
SMILES
OCC1CN(C(=O)O1)C1=CC=C(OCC2=CC=CC(=C2)C#N)C=C1
InChI Identifier
InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2
InChI KeyPICCEPOEDPVTBS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Benzonitrile
  • Alkyl aryl ether
  • Oxazolidinone
  • Monocyclic benzene moiety
  • Carbamic acid ester
  • Oxazolidine
  • Carbonic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Nitrile
  • Carbonitrile
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID114910
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129805
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]