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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:21 UTC

Update Date

2022-11-23 22:11:27 UTC

HMDB ID

HMDB0252310

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Floctafenine

Description

2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate, also known as idarac, belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review very few articles have been published on 2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Floctafenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Floctafenine 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

  Mrv0541 06091415282D          

 29 31  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    8.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 19  2  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0252310
     RDKit          3D
floctafenine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.8468   -0.0226    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.0643    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    0.5595   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.2040   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3296   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.7361   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    1.1880   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.2491   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.7283    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.2649    3.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.8775    4.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.9855    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.4653    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8377    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.4143    0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.0290    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.4650    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.9190    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.8933    0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.4232   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    0.3820   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    0.8764   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.7754   -2.8643 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    2.1811   -1.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    0.1026   -0.7272 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.0905   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.5441   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.5114   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.0394   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.1596   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.5197   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.0878   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.5386   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951    0.5047   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    1.5963   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.9283   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.1766    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.2914    5.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.4734    4.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.5884    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.3842   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.5471    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2892    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.1203   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.9291   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.8922   -1.5876 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 14  9  1  0
 29 16  1  0
 29 20  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

  Mrv0541 06091415282D          

 29 31  0  0  0  0            999 V2000
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    8.9644    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    7.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  8  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14  4  2  0  0  0  0
 15  6  2  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 18  2  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 19  2  0  0  0  0
 29 11  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252310

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

> <INCHI_KEY>
APQPGQGAWABJLN-UHFFFAOYSA-N

> <FORMULA>
C20H17F3N2O4

> <MOLECULAR_WEIGHT>
406.3552

> <EXACT_MASS>
406.114041657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18751230075007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
4.4317147383333335

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.52147651035277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.61817495283358

> <JCHEM_PKA_STRONGEST_BASIC>
5.844358018359863

> <JCHEM_POLAR_SURFACE_AREA>
91.68000000000002

> <JCHEM_REFRACTIVITY>
98.71930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
floctafenine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252310
     RDKit          3D
floctafenine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.8468   -0.0226    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.0643    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    0.5595   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.2040   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3296   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.7361   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    1.1880   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.2491   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.7283    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.2649    3.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.8775    4.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.9855    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.4653    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8377    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.4143    0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.0290    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.4650    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.9190    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.8933    0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.4232   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    0.3820   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    0.8764   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.7754   -2.8643 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    2.1811   -1.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    0.1026   -0.7272 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.0905   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.5441   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.5114   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.0394   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.1596   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.5197   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.0878   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.5386   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951    0.5047   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    1.5963   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.9283   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.1766    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.2914    5.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.4734    4.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.5884    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.3842   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.5471    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2892    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.1203   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.9291   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.8922   -1.5876 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 14  9  1  0
 29 16  1  0
 29 20  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 09-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-14         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       6.668  16.170   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       4.565  16.734   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       6.105  14.066   0.000  0.00  0.00           F+0
HETATM   24  N   UNK     0       5.335  12.320   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       1.334  10.010   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    7                                                       
CONECT    3    5    6                                                       
CONECT    4    1   14                                                       
CONECT    5    3   13                                                       
CONECT    6    3   15                                                       
CONECT    7    2   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   24                                                       
CONECT   10   12   26                                                       
CONECT   11   12   29                                                       
CONECT   12   10   11   27                                                  
CONECT   13    5   17   18                                                  
CONECT   14    4   16   19                                                  
CONECT   15    6   18   20                                                  
CONECT   16    7   14   25                                                  
CONECT   17    8   13   25                                                  
CONECT   18   13   15   24                                                  
CONECT   19   14   28   29                                                  
CONECT   20   15   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    9   18                                                       
CONECT   25   16   17                                                       
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   19                                                            
CONECT   29   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0252310
HETATM    1  O1  UNL     1      -3.847  -0.023   1.337  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.566  -0.064   1.147  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.168   0.559  -0.005  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.941   1.204  -0.957  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.973   0.330  -1.641  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.391  -0.736  -2.304  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.803   1.188  -2.587  1.00  0.00           C  
HETATM    8  O4  UNL     1      -5.372   2.249  -1.888  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.725  -0.728   2.119  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.334  -1.265   3.270  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.587  -1.877   4.254  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.218  -1.986   4.141  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.382  -1.465   3.020  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.370  -0.838   2.012  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.279  -0.414   0.826  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.647  -0.029   0.814  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.321   0.465   1.914  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.628   0.919   1.874  1.00  0.00           C  
HETATM   19  N2  UNL     1       4.304   0.893   0.720  1.00  0.00           N  
HETATM   20  C14 UNL     1       3.701   0.423  -0.394  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.384   0.382  -1.605  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.773   0.876  -1.605  1.00  0.00           C  
HETATM   23  F1  UNL     1       6.320   0.775  -2.864  1.00  0.00           F  
HETATM   24  F2  UNL     1       5.777   2.181  -1.137  1.00  0.00           F  
HETATM   25  F3  UNL     1       6.540   0.103  -0.727  1.00  0.00           F  
HETATM   26  C17 UNL     1       3.821  -0.091  -2.763  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.533  -0.544  -2.743  1.00  0.00           C  
HETATM   28  C19 UNL     1       1.832  -0.511  -1.541  1.00  0.00           C  
HETATM   29  C20 UNL     1       2.387  -0.039  -0.374  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.384   2.160  -0.604  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.237   1.520  -1.784  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.620  -0.088  -0.844  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.968  -1.539  -2.350  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.595   0.505  -3.002  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.172   1.596  -3.378  1.00  0.00           H  
HETATM   36  H7  UNL     1      -5.532   1.928  -0.962  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.405  -1.177   3.349  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.052  -2.291   5.142  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.359  -2.473   4.930  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.443  -1.588   2.910  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.242  -0.384  -0.089  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.785   0.547   2.874  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.069   1.289   2.805  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.363  -0.120  -3.713  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.037  -0.929  -3.629  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.816  -0.892  -1.588  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4
CONECT    4    5   30   31
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8   34   35
CONECT    8   36
CONECT    9   10   10   14
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15
CONECT   15   16   41
CONECT   16   17   17   29
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20
CONECT   20   21   21   29
CONECT   21   22   26
CONECT   22   23   24   25
CONECT   26   27   27   44
CONECT   27   28   45
CONECT   28   29   29   46
END

HMDB0252310
     RDKit          3D
floctafenine
 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.8468   -0.0226    1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.0643    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    0.5595   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.2040   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728    0.3296   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.7361   -2.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    1.1880   -2.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3720    2.2491   -1.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.7283    2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.2649    3.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.8775    4.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.9855    4.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -1.4653    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -0.8377    2.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -0.4143    0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -0.0290    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.4650    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.9190    1.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.8933    0.7197 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    0.4232   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    0.3820   -1.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    0.8764   -1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.7754   -2.8643 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    2.1811   -1.1370 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5399    0.1026   -0.7272 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.0905   -2.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.5441   -2.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.5114   -1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.0394   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842    2.1596   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.5197   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -0.0878   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.5386   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951    0.5047   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724    1.5963   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5318    1.9283   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4053   -1.1766    3.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -2.2914    5.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -2.4734    4.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -1.5884    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -0.3842   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.5471    2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.2892    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.1203   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.9291   -3.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -0.8922   -1.5876 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
  5  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 14  9  1  0
 29 16  1  0
 29 20  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Idarac	Kegg
2,3-Dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoic acid	Generator
Novodolan	MeSH
Floctafenin	MeSH
Duralgin	MeSH
Idalon	MeSH

Chemical Formula

C₂₀H₁₇F₃N₂O₄

Average Molecular Weight

406.3552

Monoisotopic Molecular Weight

406.114041657

IUPAC Name

2,3-dihydroxypropyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

Traditional Name

floctafenine

CAS Registry Number

Not Available

SMILES

OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)

InChI Key

APQPGQGAWABJLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Aminopyridine
Glycerolipid
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Secondary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organohalogen compound
Organofluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Alkyl halide
Alkyl fluoride
Primary alcohol
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)

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	3.05	ALOGPS
logP	4.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	5.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	98.72 m³·mol⁻¹	ChemAxon
Polarizability	38.19 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]+	188.765	30932474
DeepCCS	[M-H]-	186.407	30932474
DeepCCS	[M-2H]-	220.642	30932474
DeepCCS	[M+Na]+	195.81	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.8	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
floctafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F	3860.3	Standard polar	33892256
floctafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F	2938.7	Standard non polar	33892256
floctafenine	OCC(O)COC(=O)C1=CC=CC=C1NC1=C2C=CC=C(C2=NC=C1)C(F)(F)F	3148.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
floctafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	2948.7	Semi standard non polar	33892256
floctafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	2953.5	Standard non polar	33892256
floctafenine,3TMS,isomer #1	C[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C)O[Si](C)(C)C	3206.7	Standard polar	33892256
floctafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3479.8	Semi standard non polar	33892256
floctafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3460.3	Standard non polar	33892256
floctafenine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(COC(=O)C1=CC=CC=C1N(C1=CC=NC2=C(C(F)(F)F)C=CC=C12)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3434.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-7009000000-f2d436b9709bac830d62	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Floctafenine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	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 - Floctafenine 10V, Positive-QTOF	splash10-0a6r-6019700000-716b9c3c3381db8084d6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 20V, Positive-QTOF	splash10-05r9-9218100000-f9e28fb9d5c9991d9289	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 40V, Positive-QTOF	splash10-0670-9065000000-347cab63a8d6ad23ac67	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 10V, Negative-QTOF	splash10-0a5i-2029500000-89b0a3d37b480570c5d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 20V, Negative-QTOF	splash10-0019-5079000000-d33cfb6f4ba57c8000b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 40V, Negative-QTOF	splash10-000i-5194000000-3fcea7aa3d6ae0614b97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 10V, Positive-QTOF	splash10-0a4i-0008900000-3a82663d33f857dea41d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 20V, Positive-QTOF	splash10-014i-0009000000-d7b839d3c42903238fc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 40V, Positive-QTOF	splash10-014i-0079000000-e7cd9cc04971789b47e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 10V, Negative-QTOF	splash10-000i-0091100000-a0bcc5952ccd811ec07c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 20V, Negative-QTOF	splash10-0019-0096000000-9180c40edd72af19db32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Floctafenine 40V, Negative-QTOF	splash10-000i-0092000000-5631881cd75033d47e4f	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

3243

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 Floctafenine (HMDB0252310)

MOL for HMDB0252310 (Floctafenine)

3D MOL for HMDB0252310 (Floctafenine)

3D SDF for HMDB0252310 (Floctafenine)

3D-SDF for HMDB0252310 (Floctafenine)

PDB for HMDB0252310 (Floctafenine)

3D PDB for HMDB0252310 (Floctafenine)

SMILES for HMDB0252310 (Floctafenine)

INCHI for HMDB0252310 (Floctafenine)

Structure for HMDB0252310 (Floctafenine)

3D Structure for HMDB0252310 (Floctafenine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra