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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:25:35 UTC

Update Date

2021-09-26 23:01:53 UTC

HMDB ID

HMDB0250422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid

Description

5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Based on a literature review very few articles have been published on 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-{2-fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 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


  Mrv1652309112109252D          

 30 32  0  0  0  0            999 V2000
    0.1067    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    9.3027    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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END

HMDB0250422
     RDKit          3D
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isox...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.2754    2.6139   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.6604   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072    0.3710   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    0.1359    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.6185    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -1.8673    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897   -2.3018    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.7713    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -2.4340    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -1.1595    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2349    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.0347   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    1.7255   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.1304   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.6657   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.4948   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.6691    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.5421    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.2402    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.1287    2.2639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0546    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.2647   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.4370    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -0.7343   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -0.9829   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2384   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -0.9391    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.7231   -1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -0.4534   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.1880   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    2.4391   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.4442   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    3.6375   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.9260    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -3.7832    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.1473    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.9009    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.7954   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.9796    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.0791   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.2555   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8748    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.6887    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.3563    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618   -0.2431    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.0401   -1.8657 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 21 30  2  0
 11  5  1  0
 30 16  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 27 45  1  0
 30 46  1  0
M  END


  Mrv1652309112109252D          

 30 32  0  0  0  0            999 V2000
    0.1067    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    9.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    9.3027    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  2  0  0  0  0
  3  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250422

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=C(O)C=CC=C1OCC=CC1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)

> <INCHI_KEY>
QKHWJUMLYAYZFS-UHFFFAOYSA-N

> <FORMULA>
C21H16FNO7

> <MOLECULAR_WEIGHT>
413.357

> <EXACT_MASS>
413.091080022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.07893126339452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluoro-5-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.617782038666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.781727996161383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6663982746937953

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5281408308265894

> <JCHEM_POLAR_SURFACE_AREA>
119.09

> <JCHEM_REFRACTIVITY>
105.0149

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-fluoro-5-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250422
     RDKit          3D
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isox...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.2754    2.6139   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.6604   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072    0.3710   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    0.1359    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.6185    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -1.8673    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897   -2.3018    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.7713    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -2.4340    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -1.1595    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2349    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.0347   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    1.7255   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.1304   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.6657   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.4948   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.6691    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.5421    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.2402    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.1287    2.2639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0546    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.2647   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.4370    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -0.7343   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -0.9829   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2384   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -0.9391    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.7231   -1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -0.4534   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.1880   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    2.4391   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.4442   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    3.6375   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.9260    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -3.7832    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.1473    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.9009    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.7954   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.9796    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.0791   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.2555   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8748    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.6887    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.3563    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618   -0.2431    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.0401   -1.8657 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 21 30  2  0
 11  5  1  0
 30 16  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 27 45  1  0
 30 46  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       0.199  18.135   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.533  17.365   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.533  15.825   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.199  15.055   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.867  15.055   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.200  15.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.534  15.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.534  13.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.200  12.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.867  13.515   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.533  12.745   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.199   8.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.468   5.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.802   8.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.468   8.895   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -5.136   5.815   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.238   1.905   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -3.714   3.370   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.419  -0.748   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.739   0.820   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.200  17.365   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    6                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0250422
HETATM    1  C1  UNL     1      -6.275   2.614  -0.803  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.260   1.660  -0.456  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.607   0.371  -0.031  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.830   0.136   0.015  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.617  -0.619   0.328  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.996  -1.867   0.738  1.00  0.00           C  
HETATM    7  O3  UNL     1      -6.290  -2.302   0.849  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.965  -2.771   1.069  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.642  -2.434   0.991  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.296  -1.160   0.571  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.263  -0.235   0.235  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.021   1.035  -0.186  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.832   1.726  -0.387  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.955   1.130  -1.370  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.222   0.666  -1.364  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.263   0.495  -0.385  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.078   0.669   0.955  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.158   0.542   1.837  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.411   0.240   1.364  1.00  0.00           C  
HETATM   20  F1  UNL     1       4.424   0.129   2.264  1.00  0.00           F  
HETATM   21  C16 UNL     1       3.644   0.055   0.025  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.969  -0.265  -0.488  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.166  -0.437   0.138  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.142  -0.734  -0.825  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.536  -0.983  -0.545  1.00  0.00           C  
HETATM   26  O5  UNL     1       9.317  -1.238  -1.481  1.00  0.00           O  
HETATM   27  O6  UNL     1       9.005  -0.939   0.746  1.00  0.00           O  
HETATM   28  N1  UNL     1       6.471  -0.723  -1.979  1.00  0.00           N  
HETATM   29  O7  UNL     1       5.225  -0.453  -1.784  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.561   0.188  -0.809  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.500   2.439  -1.876  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.192   2.444  -0.202  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.916   3.638  -0.693  1.00  0.00           H  
HETATM   34  H4  UNL     1      -7.159  -1.926   0.700  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.237  -3.783   1.402  1.00  0.00           H  
HETATM   36  H6  UNL     1      -1.858  -3.147   1.251  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.268  -0.901   0.513  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.139   2.795  -0.769  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.374   1.980   0.560  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.475   1.079  -2.392  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.570   0.255  -2.397  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.100   0.875   1.383  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.960   0.689   2.869  1.00  0.00           H  
HETATM   44  H14 UNL     1       6.325  -0.356   1.191  1.00  0.00           H  
HETATM   45  H15 UNL     1       9.662  -0.243   1.094  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.761   0.040  -1.866  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   11
CONECT    6    7    8
CONECT    7   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   17   30
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   21   22   30   30
CONECT   22   23   23   29
CONECT   23   24   44
CONECT   24   25   28   28
CONECT   25   26   26   27
CONECT   27   45
CONECT   28   29
CONECT   30   46
END

HMDB0250422
     RDKit          3D
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isox...
 46 48  0  0  0  0  0  0  0  0999 V2000
   -6.2754    2.6139   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.6604   -0.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072    0.3710   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8299    0.1359    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -0.6185    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -1.8673    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897   -2.3018    0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.7713    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -2.4340    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -1.1595    0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.2349    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.0347   -0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8325    1.7255   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551    1.1304   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    0.6657   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627    0.4948   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    0.6691    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.5421    1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112    0.2402    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.1287    2.2639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0546    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.2647   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1664   -0.4370    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -0.7343   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363   -0.9829   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168   -1.2384   -1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -0.9391    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -0.7231   -1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -0.4534   -1.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    0.1880   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    2.4391   -1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1917    2.4442   -0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    3.6375   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -1.9260    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -3.7832    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -3.1473    1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.9009    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    2.7954   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742    1.9796    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.0791   -2.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    0.2555   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0995    0.8748    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    0.6887    2.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.3563    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6618   -0.2431    1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    0.0401   -1.8657 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  2  0
 28 29  1  0
 21 30  2  0
 11  5  1  0
 30 16  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 23 44  1  0
 27 45  1  0
 30 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-{2-fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylate	Generator
5-(2-Fluoro-5-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-1,2-oxazole-3-carboxylate	HMDB

Chemical Formula

C₂₁H₁₆FNO₇

Average Molecular Weight

413.357

Monoisotopic Molecular Weight

413.091080022

IUPAC Name

5-(2-fluoro-5-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

Traditional Name

5-(2-fluoro-5-{3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-1,2-oxazole-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C=CC=C1OCC=CC1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1

InChI Identifier

InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)

InChI Key

QKHWJUMLYAYZFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Phenol ether
Styrene
Benzoyl
Phenoxy compound
Fluorobenzene
Halobenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Aryl halide
Aryl fluoride
Azole
Heteroaromatic compound
Isoxazole
Vinylogous acid
Methyl ester
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Ether
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organofluoride
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	4.29	ALOGPS
logP	4.62	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.09 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.01 m³·mol⁻¹	ChemAxon
Polarizability	40.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.848	30932474
DeepCCS	[M-H]-	192.49	30932474
DeepCCS	[M-2H]-	226.105	30932474
DeepCCS	[M+Na]+	201.228	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.4987 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2895.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	345.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	756.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	896.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1408.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	574.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1649.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	277.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	33.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid	COC(=O)C1=C(O)C=CC=C1OCC=CC1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1	4512.5	Standard polar	33892256
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid	COC(=O)C1=C(O)C=CC=C1OCC=CC1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1	3441.6	Standard non polar	33892256
5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid	COC(=O)C1=C(O)C=CC=C1OCC=CC1=CC(C2=CC(=NO2)C(O)=O)=C(F)C=C1	3527.2	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 - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-0319000000-88bddfcd98144ff7e4e7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 10V, Positive-QTOF	splash10-001i-0229100000-ac9dd2213a05dec37f0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 20V, Positive-QTOF	splash10-0gwb-0069000000-0c74e740a3138375ac26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 40V, Positive-QTOF	splash10-0f7k-0290000000-b603aa7d98a07091b837	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 10V, Negative-QTOF	splash10-01ot-0009000000-266a0ca0ade374387e6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 20V, Negative-QTOF	splash10-0lya-1019000000-7265daa4bb0a57adb9f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid 40V, Negative-QTOF	splash10-06rf-2329000000-c33fcb6b6062327b0321	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69507996

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 5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid (HMDB0250422)

MOL for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

3D MOL for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

3D SDF for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

3D-SDF for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

PDB for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

3D PDB for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

SMILES for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

INCHI for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

Structure for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

3D Structure for HMDB0250422 (5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra