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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:23:54 UTC

Update Date

2021-09-26 23:15:49 UTC

HMDB ID

HMDB0258700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Talniflumate

Description

Talniflumate, also known as somalgen or talniflumic acid, belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Based on a literature review a significant number of articles have been published on Talniflumate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Talniflumate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Talniflumate 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


  Mrv1572010301511292D          

 30 33  0  0  0  0            999 V2000
   -2.8563   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.4318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.8608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.7338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    2.8058    0.0000 O   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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 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
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
M  END

HMDB0258700
     RDKit          3D
Talniflumate
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.9620    0.6194   -3.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.4608   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.0475   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.3520   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.4103   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.5934   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.5464   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -2.0383    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.3875    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -3.8890    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -3.0812    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.8162    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.2704    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.0881    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7972    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    1.9830   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    2.6915   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.2741   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.1446    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6817    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    1.6527    1.6858 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.1943    0.0265 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3427    1.9066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    0.4293    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.4525   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.7925    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    1.4204    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    1.7419    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.4143   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.7884   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.4400   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -4.0587    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -4.9392    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.4766    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.5930   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.3067   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    3.5837   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    2.8699   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.4129    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.5447    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    1.6637    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    2.2429    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    1.6710   -1.5621 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 13  8  1  0
 24 15  1  0
 30 25  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
 29 43  1  0
M  END


  Mrv1572010301511292D          

 30 33  0  0  0  0            999 V2000
   -2.8563   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -2.3933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   -1.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392   -0.4318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -1.8608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -0.7338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    0.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    1.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    2.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178    2.8058    0.0000 O   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  1  0  0  0  0
 18 20  2  0  0  0  0
 19 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
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258700

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)

> <INCHI_KEY>
ANMLJLFWUCQGKZ-UHFFFAOYSA-N

> <FORMULA>
C21H13F3N2O4

> <MOLECULAR_WEIGHT>
414.34

> <EXACT_MASS>
414.082741396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83365779478491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
6.653585348333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.366060525587272

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.331763281805252

> <JCHEM_PKA_STRONGEST_BASIC>
3.5007813085184614

> <JCHEM_POLAR_SURFACE_AREA>
77.52000000000001

> <JCHEM_REFRACTIVITY>
100.10629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talniflumate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258700
     RDKit          3D
Talniflumate
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.9620    0.6194   -3.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.4608   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.0475   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.3520   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.4103   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.5934   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.5464   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -2.0383    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.3875    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -3.8890    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -3.0812    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.8162    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.2704    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.0881    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7972    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    1.9830   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    2.6915   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.2741   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.1446    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6817    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    1.6527    1.6858 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.1943    0.0265 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3427    1.9066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    0.4293    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.4525   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.7925    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    1.4204    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    1.7419    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.4143   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.7884   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.4400   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -4.0587    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -4.9392    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.4766    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.5930   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.3067   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    3.5837   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    2.8699   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.4129    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.5447    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    1.6637    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    2.2429    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    1.6710   -1.5621 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 13  8  1  0
 24 15  1  0
 30 25  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
 29 43  1  0
M  END

HEADER    PROTEIN                                 30-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-OCT-15         0                                  
HETATM    1  C   UNK     0      -5.332  -2.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.332  -4.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.998  -5.237   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.664  -4.467   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.664  -2.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.998  -2.157   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.310  -2.145   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.015  -2.911   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.016  -4.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.350  -5.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.683  -4.466   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.683  -2.910   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.349  -2.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.017  -2.140   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       3.247  -0.806   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.787  -3.473   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       5.350  -1.370   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -3.998  -0.617   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.683   0.142   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.350   0.163   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.683   1.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.453   2.576   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.923   4.023   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.444   4.022   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.914   2.576   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.054   2.256   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.084   3.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.614   4.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.893   5.167   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.327   5.237   0.000  0.00  0.00           O+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   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   21                                                       
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23                                                       
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0258700
HETATM    1  O1  UNL     1      -4.962   0.619  -3.516  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.379   0.461  -2.427  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.096  -0.048  -2.173  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.997  -0.352  -0.810  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.667  -0.410  -0.414  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.103  -1.593  -0.018  1.00  0.00           C  
HETATM    7  O4  UNL     1      -1.974  -2.546  -0.024  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.198  -2.038   0.395  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.341  -3.388   0.770  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.581  -3.889   1.168  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.661  -3.081   1.196  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.517  -1.816   0.845  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.316  -1.270   0.441  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.287   0.088   0.064  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.520   0.797   0.010  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.582   1.983  -0.769  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.707   2.691  -0.944  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.906   2.274  -0.350  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.899   1.145   0.409  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.184   0.682   1.012  1.00  0.00           C  
HETATM   21  F1  UNL     1       6.861   1.653   1.686  1.00  0.00           F  
HETATM   22  F2  UNL     1       7.035   0.194   0.026  1.00  0.00           F  
HETATM   23  F3  UNL     1       5.913  -0.343   1.907  1.00  0.00           F  
HETATM   24  C15 UNL     1       3.701   0.429   0.578  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.002   0.453  -0.147  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.324   0.792   1.168  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.515   1.420   1.479  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.438   1.742   0.498  1.00  0.00           C  
HETATM   29  C20 UNL     1      -6.132   1.414  -0.809  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.948   0.788  -1.127  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.428  -1.440  -0.795  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.515  -4.059   0.762  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.700  -4.939   1.469  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.653  -3.477   1.507  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.433   0.593  -0.152  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.650   2.307  -1.237  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.778   3.584  -1.547  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.812   2.870  -0.524  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.815  -0.413   1.225  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.593   0.545   1.919  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.738   1.664   2.511  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.365   2.243   0.771  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.875   1.671  -1.562  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4
CONECT    4    5   25   31
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   32
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   35
CONECT   15   16   16   24
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   24   39
CONECT   25   26   26   30
CONECT   26   27   40
CONECT   27   28   28   41
CONECT   28   29   42
CONECT   29   30   30   43
END

HMDB0258700
     RDKit          3D
Talniflumate
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.9620    0.6194   -3.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.4608   -2.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -0.0475   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.3520   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.4103   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.5934   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -2.5464   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -2.0383    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -3.3875    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -3.8890    1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -3.0812    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.8162    0.8450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.2704    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871    0.0881    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7972    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    1.9830   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    2.6915   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9065    2.2741   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.1446    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    0.6817    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8608    1.6527    1.6858 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    0.1943    0.0265 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9125   -0.3427    1.9066 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    0.4293    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.4525   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241    0.7925    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5149    1.4204    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4381    1.7419    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1320    1.4143   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.7884   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4284   -1.4400   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -4.0587    0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -4.9392    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -3.4766    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.5930   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.3067   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    3.5837   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    2.8699   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151   -0.4129    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5934    0.5447    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378    1.6637    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647    2.2429    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8748    1.6710   -1.5621 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  2  1  0
 13  8  1  0
 24 15  1  0
 30 25  1  0
  4 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 24 39  1  0
 26 40  1  0
 27 41  1  0
 28 42  1  0
 29 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Somalgen	Kegg
Talniflumic acid	Generator
3-oxo-1,3-Dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid	Generator

Chemical Formula

C₂₁H₁₃F₃N₂O₄

Average Molecular Weight

414.34

Monoisotopic Molecular Weight

414.082741396

IUPAC Name

3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

Traditional Name

talniflumate

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1

InChI Identifier

InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)

InChI Key

ANMLJLFWUCQGKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Trifluoromethylbenzene
Benzofuranone
Isobenzofuranone
Phthalide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Isocoumaran
Aniline or substituted anilines
Aminopyridine
Monocyclic benzene moiety
Pyridine
Benzenoid
Imidolactam
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Carboxylic acid ester
Lactone
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Secondary amine
Amine
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	ALOGPS
logP	6.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	37.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	222.712	30932474
DeepCCS	[M+Na]+	198.053	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1	3740.5	Standard polar	33892256
Talniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1	3093.9	Standard non polar	33892256
Talniflumate	FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OC2OC(=O)C3=CC=CC=C23)=CC=C1	2971.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Talniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	2771.5	Semi standard non polar	33892256
Talniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	2894.6	Standard non polar	33892256
Talniflumate,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	3672.4	Standard polar	33892256
Talniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	2929.3	Semi standard non polar	33892256
Talniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	3066.2	Standard non polar	33892256
Talniflumate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(C(F)(F)F)=C1)C1=NC=CC=C1C(=O)OC1OC(=O)C2=CC=CC=C21	3707.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Talniflumate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0309-1396100000-28bb1c353d9d44804ad5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talniflumate 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 - Talniflumate 10V, Positive-QTOF	splash10-014i-0391600000-1c8f696d6d3ddbf0a820	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talniflumate 20V, Positive-QTOF	splash10-0159-0590000000-0c96ca54d1ee27d1a8cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talniflumate 40V, Positive-QTOF	splash10-001i-2890000000-0c351a5bab9e0929a15a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talniflumate 10V, Negative-QTOF	splash10-03di-0291800000-618867262250b0104c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talniflumate 20V, Negative-QTOF	splash10-000i-0691100000-cccfd9154e80cba0841d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Talniflumate 40V, Negative-QTOF	splash10-01p9-2961000000-12fda718fa0658d15e5d	2016-08-03	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

DB09295

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Talniflumate (HMDB0258700)

MOL for HMDB0258700 (Talniflumate)

3D MOL for HMDB0258700 (Talniflumate)

3D SDF for HMDB0258700 (Talniflumate)

3D-SDF for HMDB0258700 (Talniflumate)

PDB for HMDB0258700 (Talniflumate)

3D PDB for HMDB0258700 (Talniflumate)

SMILES for HMDB0258700 (Talniflumate)

INCHI for HMDB0258700 (Talniflumate)

Structure for HMDB0258700 (Talniflumate)

3D Structure for HMDB0258700 (Talniflumate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra