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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:57 UTC

Update Date

2021-09-26 23:09:17 UTC

HMDB ID

HMDB0254887

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morniflumate

Description

Morniflumate, also known as morniflumic acid, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on Morniflumate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Morniflumate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morniflumate 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


  Mrv1572010291514092D          

 28 30  0  0  0  0            999 V2000
   -2.8528   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0254887
     RDKit          3D
Morniflumate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0853    2.9573    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.0687    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.9303    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    0.7368    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.6096   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.8237   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -2.0294   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -2.1873   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -1.4923    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -0.1327   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    0.2088    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.3641    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    3.6460    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    3.9931    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.0885    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.8925    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4897    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.1896    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6734    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.0478    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.9846   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -2.5626   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -1.2259   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.7213   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.0120   -2.6171 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7731   -1.7116 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    0.1123   -0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.2999   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.7320    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.5255   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.5896   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.4328    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.8894   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -2.2126   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -3.2203   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123   -1.6536   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332    0.4180    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -0.0119   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.6184    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    1.1062   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    4.3503    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    4.9745    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.4053    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -0.1963    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.4241    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -4.0499   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.3170   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.7655   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 11  6  1  0
 17 12  1  0
 28 19  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 28 48  1  0
M  END


  Mrv1572010291514092D          

 28 30  0  0  0  0            999 V2000
   -2.8528   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -2.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984   -1.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -2.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -0.9254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -1.2273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627   -0.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -0.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7293    1.6541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254887

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)

> <INCHI_KEY>
LDXSPUSKBDTEKA-UHFFFAOYSA-N

> <FORMULA>
C19H20F3N3O3

> <MOLECULAR_WEIGHT>
395.382

> <EXACT_MASS>
395.145676005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37298024790089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.771426210666666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21466849592668

> <JCHEM_PKA_STRONGEST_BASIC>
5.855734359311145

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
97.79339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morniflumate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254887
     RDKit          3D
Morniflumate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0853    2.9573    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.0687    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.9303    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    0.7368    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.6096   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.8237   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -2.0294   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -2.1873   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -1.4923    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -0.1327   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    0.2088    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.3641    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    3.6460    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    3.9931    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.0885    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.8925    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4897    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.1896    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6734    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.0478    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.9846   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -2.5626   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -1.2259   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.7213   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.0120   -2.6171 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7731   -1.7116 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    0.1123   -0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.2999   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.7320    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.5255   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.5896   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.4328    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.8894   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -2.2126   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -3.2203   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123   -1.6536   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332    0.4180    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -0.0119   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.6184    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    1.1062   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    4.3503    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    4.9745    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.4053    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -0.1963    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.4241    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -4.0499   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.3170   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.7655   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 11  6  1  0
 17 12  1  0
 28 19  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 29-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-15         0                                  
HETATM    1  C   UNK     0      -5.325  -3.842   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.325  -5.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.992  -6.152   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.658  -5.382   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.658  -3.842   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.992  -3.072   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.304  -3.060   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.022  -3.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.022  -5.381   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.356  -6.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.690  -5.380   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.689  -3.824   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.355  -3.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.010  -3.061   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       4.780  -4.395   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.240  -1.727   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       5.344  -2.291   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -3.992  -1.532   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.344  -0.751   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.676  -0.772   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.676   0.767   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.362   1.527   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.361   3.088   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.055   3.842   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.056   5.382   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.389   6.152   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.695   5.397   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.695   3.857   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1   18                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254887
HETATM    1  O1  UNL     1      -1.085   2.957   1.454  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.233   2.069   1.084  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.822   0.930   0.595  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.214   0.737   0.502  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.557  -0.610  -0.098  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.939  -0.824  -0.194  1.00  0.00           N  
HETATM    7  C4  UNL     1      -4.374  -2.029  -0.754  1.00  0.00           C  
HETATM    8  C5  UNL     1      -5.877  -2.187  -0.808  1.00  0.00           C  
HETATM    9  O3  UNL     1      -6.452  -1.492   0.261  1.00  0.00           O  
HETATM   10  C6  UNL     1      -6.288  -0.133  -0.021  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.838   0.209   0.087  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.173   2.364   1.220  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.504   3.646   1.725  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.819   3.993   1.855  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.812   3.089   1.491  1.00  0.00           C  
HETATM   16  N2  UNL     1       3.448   1.893   1.021  1.00  0.00           N  
HETATM   17  C12 UNL     1       2.146   1.490   0.870  1.00  0.00           C  
HETATM   18  N3  UNL     1       1.869   0.190   0.414  1.00  0.00           N  
HETATM   19  C13 UNL     1       2.927  -0.673   0.022  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.714  -2.048   0.176  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.676  -2.985  -0.196  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.877  -2.563  -0.731  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.096  -1.226  -0.887  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.355  -0.721  -1.448  1.00  0.00           C  
HETATM   25  F1  UNL     1       6.090  -0.012  -2.617  1.00  0.00           F  
HETATM   26  F2  UNL     1       7.187  -1.773  -1.712  1.00  0.00           F  
HETATM   27  F3  UNL     1       6.941   0.112  -0.499  1.00  0.00           F  
HETATM   28  C19 UNL     1       4.119  -0.300  -0.509  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.616   0.732   1.537  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.738   1.526  -0.051  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.142  -0.590  -1.148  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.036  -1.433   0.410  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.985  -2.889  -0.143  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.971  -2.213  -1.779  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.220  -3.220  -0.820  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.212  -1.654  -1.723  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.933   0.418   0.668  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.626  -0.012  -1.093  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.673   0.618   1.127  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.674   1.106  -0.577  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.740   4.350   2.007  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.051   4.974   2.243  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.834   3.405   1.609  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.892  -0.196   0.347  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.804  -2.424   0.584  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.502  -4.050  -0.073  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.619  -3.317  -1.017  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.310   0.765  -0.665  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   11
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   37   38
CONECT   11   39   40
CONECT   12   13   13   17
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17
CONECT   17   18
CONECT   18   19   44
CONECT   19   20   20   28
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   28   48
END

HMDB0254887
     RDKit          3D
Morniflumate
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.0853    2.9573    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.0687    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.9303    0.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    0.7368    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.6096   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -0.8237   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741   -2.0294   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771   -2.1873   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4520   -1.4923    0.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2877   -0.1327   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    0.2088    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.3641    1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    3.6460    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8191    3.9931    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    3.0885    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    1.8925    1.0207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463    1.4897    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    0.1896    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -0.6734    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.0478    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -2.9846   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -2.5626   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -1.2259   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -0.7213   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0898   -0.0120   -2.6171 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866   -1.7731   -1.7116 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    0.1123   -0.4991 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.2999   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.7320    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    1.5255   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.5896   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.4328    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -2.8894   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -2.2126   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2195   -3.2203   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2123   -1.6536   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332    0.4180    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -0.0119   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    0.6184    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    1.1062   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    4.3503    2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    4.9745    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.4053    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -0.1963    0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -2.4241    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -4.0499   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -3.3170   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102    0.7655   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 11  6  1  0
 17 12  1  0
 28 19  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Morniflumic acid	Generator
beta-Morpholinoethyl niflumate	MeSH
Niflumic acid beta-morpholinoethyl ester	MeSH
UP-164morniflumate	ChEMBL
UP-164morniflumic acid	Generator
Morniflumate	MeSH

Chemical Formula

C₁₉H₂₀F₃N₃O₃

Average Molecular Weight

395.382

Monoisotopic Molecular Weight

395.145676005

IUPAC Name

2-(morpholin-4-yl)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

Traditional Name

morniflumate

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1

InChI Identifier

InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)

InChI Key

LDXSPUSKBDTEKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aniline or substituted anilines
Aminopyridine
Morpholine
Oxazinane
Pyridine
Imidolactam
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organohalogen compound
Organic oxide
Organic nitrogen compound
Amine
Alkyl halide
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alkyl fluoride
Organopnictogen compound
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 (HMDB: HMDB0254887)

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	3.34	ALOGPS
logP	4.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	38.37 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]+	186.114	30932474
DeepCCS	[M-H]-	183.756	30932474
DeepCCS	[M-2H]-	217.331	30932474
DeepCCS	[M+Na]+	192.559	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.0	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.0	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.074 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1968.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	90.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	501.7 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	537.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	70.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	827.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.2 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	1401.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	319.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	368.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	201.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	68.2 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	29.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1	3217.9	Standard polar	33892256
Morniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1	2711.5	Standard non polar	33892256
Morniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1	2655.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	2552.9	Semi standard non polar	33892256
Morniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	2531.0	Standard non polar	33892256
Morniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	3436.1	Standard polar	33892256
Morniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	2724.2	Semi standard non polar	33892256
Morniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	2696.4	Standard non polar	33892256
Morniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OCCN1CCOCC1	3478.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Morniflumate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmi-9756000000-7d527764ff14ebf2e940	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morniflumate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Morniflumate 10V, Positive-QTOF	splash10-01ot-0649000000-462189d97c329167e08f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 20V, Positive-QTOF	splash10-03y0-0892000000-48de82b0713c11e65b5e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 40V, Positive-QTOF	splash10-03y0-9580000000-eb6b8e498642989b2b49	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 10V, Negative-QTOF	splash10-0006-0398000000-a6988669b9e58eb4d5f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 20V, Negative-QTOF	splash10-000i-0392000000-ecb262e9e37433872c49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 40V, Negative-QTOF	splash10-000i-7490000000-77b9dbc7e840e2e4bd5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 10V, Positive-QTOF	splash10-0002-0009000000-f065d638fe559c1f5546	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 20V, Positive-QTOF	splash10-000t-0169000000-134b9ab67aa139d83f7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 40V, Positive-QTOF	splash10-074r-9674000000-8f8914521d1ab968610d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 10V, Negative-QTOF	splash10-0006-0029000000-2fc20f7ce42a5685c4fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 20V, Negative-QTOF	splash10-000l-0396000000-54289d0f7ce591c63285	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morniflumate 40V, Negative-QTOF	splash10-01p9-1690000000-43ee24f6a08f73029fbf	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

DB09285

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Morniflumate

METLIN ID

Not Available

PubChem Compound

72106

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 Morniflumate (HMDB0254887)

MOL for HMDB0254887 (Morniflumate)

3D MOL for HMDB0254887 (Morniflumate)

3D SDF for HMDB0254887 (Morniflumate)

3D-SDF for HMDB0254887 (Morniflumate)

PDB for HMDB0254887 (Morniflumate)

3D PDB for HMDB0254887 (Morniflumate)

SMILES for HMDB0254887 (Morniflumate)

INCHI for HMDB0254887 (Morniflumate)

Structure for HMDB0254887 (Morniflumate)

3D Structure for HMDB0254887 (Morniflumate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra