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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:26:02 UTC

Update Date

2021-09-26 23:10:39 UTC

HMDB ID

HMDB0255648

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nitroflurbiprofen

Description

Nitroflurbiprofen belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Nitroflurbiprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitroflurbiprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitroflurbiprofen 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


  Mrv1652309112117262D          

 26 27  0  0  0  0            999 V2000
    0.7145   -4.5375    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   -3.3000    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -2.1434   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END

HMDB0255648
     RDKit          3D
Nitroflurbiprofen
 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.2256   -0.6712   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.2455   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.3008   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.5739    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4895   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.0063   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -1.0705   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -1.5902   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.8024    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.7319    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -0.0220    2.8829 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8504   -0.4909    4.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    1.2893    2.7878 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0970    0.4067   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6724   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.5326    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.7106    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.8492    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.2349    1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.3732    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    1.1325    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    1.7572    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.6122    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.8066   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    3.0382   -0.2811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.6417   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.1714   -3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.5905   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.0426   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2481   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2761    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.0195    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.0435   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.7013   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528   -1.5157   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -2.6860   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7431    0.2453    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939   -1.2838    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.6570   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.4129    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -0.3642    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -0.1156    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    1.2775    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    2.3657    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    2.0936   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.5069   -1.3302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 24 26  2  0
 26 14  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  CHG  2  11   1  13  -1
M  END


  Mrv1652309112117262D          

 26 27  0  0  0  0            999 V2000
    0.7145   -4.5375    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   -3.3000    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
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    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
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    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
   -2.1434   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  2  24   1  26  -1
M  END
> <DATABASE_ID>
HMDB0255648

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3

> <INCHI_KEY>
DLWSRGHNJVLJAH-UHFFFAOYSA-N

> <FORMULA>
C19H20FNO5

> <MOLECULAR_WEIGHT>
361.369

> <EXACT_MASS>
361.132550911

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16355431572042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.675536777333334

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.029700976975625

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
93.55389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255648
     RDKit          3D
Nitroflurbiprofen
 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.2256   -0.6712   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.2455   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.3008   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.5739    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4895   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.0063   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -1.0705   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -1.5902   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.8024    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.7319    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -0.0220    2.8829 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8504   -0.4909    4.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    1.2893    2.7878 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0970    0.4067   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6724   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.5326    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.7106    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.8492    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.2349    1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.3732    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    1.1325    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    1.7572    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.6122    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.8066   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    3.0382   -0.2811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.6417   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.1714   -3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.5905   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.0426   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2481   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2761    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.0195    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.0435   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.7013   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528   -1.5157   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -2.6860   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7431    0.2453    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939   -1.2838    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.6570   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.4129    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -0.3642    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -0.1156    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    1.2775    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    2.3657    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    2.0936   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.5069   -1.3302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 24 26  2  0
 26 14  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  CHG  2  11   1  13  -1
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  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -4.001  -6.930   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+1
HETATM   25  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    5                                                            
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0255648
HETATM    1  C1  UNL     1      -0.226  -0.671  -2.824  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.240   0.245  -1.629  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.238  -0.301  -0.645  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.954  -0.574   0.529  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.521  -0.490  -1.123  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.569  -1.006  -0.283  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.795  -1.070  -1.133  1.00  0.00           C  
HETATM    8  C6  UNL     1      -6.021  -1.590  -0.467  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.482  -0.802   0.718  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.538  -0.732   1.767  1.00  0.00           O  
HETATM   11  N1  UNL     1      -5.903  -0.022   2.883  1.00  0.00           N1+
HETATM   12  O4  UNL     1      -5.850  -0.491   4.041  1.00  0.00           O  
HETATM   13  O5  UNL     1      -6.364   1.289   2.788  1.00  0.00           O1-
HETATM   14  C8  UNL     1       1.097   0.407  -1.010  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.783  -0.672  -0.493  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.028  -0.533   0.085  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.617   0.711   0.154  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.945   0.849   0.772  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.273   0.235   1.963  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.522   0.373   2.531  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.495   1.132   1.930  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.185   1.757   0.733  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.918   1.612   0.165  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.950   1.807  -0.358  1.00  0.00           C  
HETATM   25  F1  UNL     1       3.548   3.038  -0.281  1.00  0.00           F  
HETATM   26  C19 UNL     1       1.705   1.642  -0.930  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.611  -0.171  -3.751  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.841  -1.590  -2.648  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.789  -1.043  -3.076  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.589   1.248  -1.971  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.626  -0.276   0.552  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.273  -2.019   0.057  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.050  -0.043  -1.527  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.569  -1.701  -2.015  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.853  -1.516  -1.229  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.965  -2.686  -0.253  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.743   0.245   0.464  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.394  -1.284   1.162  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.293  -1.657  -0.559  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.528  -1.413   0.478  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.506  -0.364   2.437  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.761  -0.116   3.465  1.00  0.00           H  
HETATM   43  H17 UNL     1       8.489   1.278   2.326  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.926   2.366   0.227  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.671   2.094  -0.762  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.187   2.507  -1.330  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   14   30
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   13
CONECT   14   15   15   26
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   24
CONECT   18   19   19   23
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   45
CONECT   24   25   26   26
CONECT   26   46
END

HMDB0255648
     RDKit          3D
Nitroflurbiprofen
 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.2256   -0.6712   -2.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    0.2455   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.3008   -0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.5739    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -0.4895   -1.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -1.0063   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -1.0705   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212   -1.5902   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4824   -0.8024    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375   -0.7319    1.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032   -0.0220    2.8829 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.8504   -0.4909    4.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3638    1.2893    2.7878 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0970    0.4067   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6724   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -0.5326    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.7106    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    0.8492    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731    0.2349    1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221    0.3732    2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4952    1.1325    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    1.7572    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178    1.6122    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    1.8066   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    3.0382   -0.2811 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.6417   -0.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -0.1714   -3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.5905   -2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -1.0426   -3.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    1.2481   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260   -0.2761    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2729   -2.0195    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0504   -0.0435   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -1.7013   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8528   -1.5157   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -2.6860   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7431    0.2453    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3939   -1.2838    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.6570   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -1.4129    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -0.3642    2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -0.1156    3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    1.2775    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    2.3657    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    2.0936   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868    2.5069   -1.3302 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  1  0
 24 26  2  0
 26 14  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  CHG  2  11   1  13  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetate	ChEBI
Flurbinitroxybutylester	ChEBI
Nitroxybutyl flurbiprofen	ChEBI
4-(Nitrooxy)butyl 2-fluoro-a-methyl-(1,1'-biphenyl)-4-acetate	Generator
4-(Nitrooxy)butyl 2-fluoro-a-methyl-(1,1'-biphenyl)-4-acetic acid	Generator
4-(Nitrooxy)butyl 2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid	Generator
4-(Nitrooxy)butyl 2-fluoro-α-methyl-(1,1'-biphenyl)-4-acetate	Generator
4-(Nitrooxy)butyl 2-fluoro-α-methyl-(1,1'-biphenyl)-4-acetic acid	Generator

Chemical Formula

C₁₉H₂₀FNO₅

Average Molecular Weight

361.369

Monoisotopic Molecular Weight

361.132550911

IUPAC Name

4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

Traditional Name

4-(nitrooxy)butyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate

CAS Registry Number

Not Available

SMILES

CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3

InChI Key

DLWSRGHNJVLJAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Alkyl nitrate
Organic nitrate
Organic nitro compound
Carboxylic acid ester
Organic nitric acid or derivatives
Organic 1,3-dipolar compound
Carboxylic acid derivative
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organic oxide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:77428 )
carboxylic ester (CHEBI:77428 )
biphenyls (CHEBI:77428 )
nitrate ester (CHEBI:77428 )

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	4.61	ALOGPS
logP	4.68	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	93.55 m³·mol⁻¹	ChemAxon
Polarizability	37.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.786	30932474
DeepCCS	[M-H]-	164.499	30932474
DeepCCS	[M-2H]-	198.567	30932474
DeepCCS	[M+Na]+	174.292	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nitroflurbiprofen	CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	3634.9	Standard polar	33892256
Nitroflurbiprofen	CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	2489.1	Standard non polar	33892256
Nitroflurbiprofen	CC(C(=O)OCCCCO[N+]([O-])=O)C1=CC(F)=C(C=C1)C1=CC=CC=C1	2560.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nitroflurbiprofen GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-3940000000-39e8cfdf2de3f9eb0278	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nitroflurbiprofen 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

106632

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119387

PDB ID

Not Available

ChEBI ID

77428

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 Nitroflurbiprofen (HMDB0255648)

MOL for HMDB0255648 (Nitroflurbiprofen)

3D MOL for HMDB0255648 (Nitroflurbiprofen)

3D SDF for HMDB0255648 (Nitroflurbiprofen)

3D-SDF for HMDB0255648 (Nitroflurbiprofen)

PDB for HMDB0255648 (Nitroflurbiprofen)

3D PDB for HMDB0255648 (Nitroflurbiprofen)

SMILES for HMDB0255648 (Nitroflurbiprofen)

INCHI for HMDB0255648 (Nitroflurbiprofen)

Structure for HMDB0255648 (Nitroflurbiprofen)

3D Structure for HMDB0255648 (Nitroflurbiprofen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra