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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:01:45 UTC

Update Date

2021-09-26 23:16:26 UTC

HMDB ID

HMDB0259086

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tifluadom

Description

Tifluadom belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on Tifluadom. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tifluadom is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tifluadom 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

  Mrv1652309112123022D          

 28 31  0  0  0  0            999 V2000
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -1.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    1.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
M  END

HMDB0259086
     RDKit          3D
Tifluadom
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0321   -1.9805   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.7129   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.6196    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.3231    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2087    2.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.4257    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.2713    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.1552    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.8961   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.0148   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.3612   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    0.6522   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.6231   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    2.3208   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.0329   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.7373   -2.5283 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.5106   -1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.5793   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.2886   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    0.7840   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.0008   -0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8515   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -1.5377   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.9963    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.0313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -1.1706    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.2483    3.0048 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.1023    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -2.8162    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -1.9681    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.2767   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.9108    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.7662    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.3759    3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.9446    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.4739    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.0875   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    1.8920   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179    3.0897   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    2.1639   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    2.1418   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -0.1713   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.7003   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.4074    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.4149   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -0.9538   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668   -1.2198    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -1.0994    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 19  2  1  0
 28 24  2  0
  8  3  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

  Mrv1652309112123022D          

 28 31  0  0  0  0            999 V2000
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -3.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548   -1.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    0.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    2.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0961    1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    1.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259086

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)

> <INCHI_KEY>
NPGABYHTDVGGJK-UHFFFAOYSA-N

> <FORMULA>
C22H20FN3OS

> <MOLECULAR_WEIGHT>
393.48

> <EXACT_MASS>
393.131111613

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.59185583794239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.464403539666667

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.939311157566976

> <JCHEM_PKA_STRONGEST_BASIC>
8.75391960315751

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
111.10340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tifluadom

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259086
     RDKit          3D
Tifluadom
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0321   -1.9805   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.7129   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.6196    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.3231    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2087    2.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.4257    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.2713    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.1552    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.8961   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.0148   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.3612   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    0.6522   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.6231   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    2.3208   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.0329   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.7373   -2.5283 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.5106   -1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.5793   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.2886   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    0.7840   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.0008   -0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8515   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -1.5377   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.9963    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.0313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -1.1706    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.2483    3.0048 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.1023    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -2.8162    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -1.9681    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.2767   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.9108    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.7662    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.3759    3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.9446    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.4739    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.0875   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    1.8920   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179    3.0897   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    2.1639   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    2.1418   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -0.1713   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.7003   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.4074    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.4149   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -0.9538   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668   -1.2198    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -1.0994    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 19  2  1  0
 28 24  2  0
  8  3  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.436   2.729   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.779   1.228   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       8.280   0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.948  -0.502   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.280  -1.890   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.779  -2.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.436  -3.734   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.565  -4.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.222  -6.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.751  -6.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.622  -5.689   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.965  -4.188   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       3.836  -3.140   0.000  0.00  0.00           F+0
HETATM   20  C   UNK     0       9.240   2.089   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.763   1.860   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.723   3.064   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.161   4.497   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.246   2.834   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.327   3.931   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0      15.704   3.242   0.000  0.00  0.00           S+0
HETATM   27  C   UNK     0      15.475   1.719   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.956   1.467   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    2                                                  
CONECT   13    6   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0259086
HETATM    1  C1  UNL     1       1.032  -1.981  -0.162  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.373  -0.713  -0.221  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.724  -0.620   0.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.497  -1.323   1.887  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.454  -1.209   2.872  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.602  -0.426   2.729  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.816   0.271   1.568  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.867   0.155   0.579  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.256   0.896  -0.625  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.615   1.015  -1.015  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.677   0.361  -0.524  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.988   0.652  -0.925  1.00  0.00           C  
HETATM   13  C12 UNL     1      -6.248   1.623  -1.846  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.144   2.321  -2.380  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.863   2.033  -1.982  1.00  0.00           C  
HETATM   16  F1  UNL     1      -2.846   2.737  -2.528  1.00  0.00           F  
HETATM   17  N2  UNL     1      -1.335   1.511  -1.347  1.00  0.00           N  
HETATM   18  C15 UNL     1       0.058   1.579  -1.151  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.847   0.289  -1.147  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.266   0.784  -0.746  1.00  0.00           C  
HETATM   21  N3  UNL     1       3.283   0.001  -0.677  1.00  0.00           N  
HETATM   22  C18 UNL     1       4.389  -0.851  -0.602  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.808  -1.538  -1.568  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.162  -0.996   0.672  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.490  -1.031   0.722  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.080  -1.171   1.955  1.00  0.00           C  
HETATM   27  S1  UNL     1       5.741  -1.248   3.005  1.00  0.00           S  
HETATM   28  C22 UNL     1       4.468  -1.102   1.854  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.352  -2.816   0.138  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.973  -1.968   0.420  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.363  -2.277  -1.193  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.401  -1.911   1.944  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.273  -1.766   3.788  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.332  -0.376   3.552  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.634   0.945   1.401  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.599  -0.474   0.176  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.792   0.088  -0.487  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.241   1.892  -2.193  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.318   3.090  -3.120  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.482   2.164  -2.003  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.369   2.142  -0.243  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.897  -0.171  -2.153  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.478   1.700  -1.441  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.003   1.407   0.206  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.088  -0.415  -1.976  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.148  -0.954  -0.168  1.00  0.00           H  
HETATM   47  H19 UNL     1       8.167  -1.220   2.165  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.402  -1.099   2.066  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   19
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   17   17
CONECT   10   11   11   15
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   42
CONECT   20   21   43   44
CONECT   21   22   45
CONECT   22   23   23   24
CONECT   24   25   28   28
CONECT   25   26   26   46
CONECT   26   27   47
CONECT   27   28
CONECT   28   48
END

HMDB0259086
     RDKit          3D
Tifluadom
 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0321   -1.9805   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -0.7129   -0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.6196    0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.3231    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -1.2087    2.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.4257    2.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.2713    1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    0.1552    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.8961   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    1.0148   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    0.3612   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    0.6522   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    1.6231   -1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1444    2.3208   -2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632    2.0329   -1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    2.7373   -2.5283 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.5106   -1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.5793   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.2886   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    0.7840   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    0.0008   -0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -0.8515   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -1.5377   -1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -0.9963    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899   -1.0313    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0802   -1.1706    1.9548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7408   -1.2483    3.0048 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -1.1023    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -2.8162    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -1.9681    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.2767   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.9108    1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -1.7662    3.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3316   -0.3759    3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342    0.9446    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -0.4739    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.0875   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2406    1.8920   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3179    3.0897   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    2.1639   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    2.1418   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -0.1713   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.7003   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    1.4074    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -0.4149   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -0.9538   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1668   -1.2198    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -1.0994    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  9 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 19  2  1  0
 28 24  2  0
  8  3  1  0
 15 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 25 46  1  0
 26 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboximidate	HMDB
1-Methyl-2-(3-thienylcarbonyl)aminomethyl-5-(2-fluorophenyl)-H-2,3-dihydro-1,4-benzodiazepine	HMDB
Titfluadom	HMDB

Chemical Formula

C₂₂H₂₀FN₃OS

Average Molecular Weight

393.48

Monoisotopic Molecular Weight

393.131111613

IUPAC Name

N-{[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}thiophene-3-carboxamide

Traditional Name

tifluadom

CAS Registry Number

Not Available

SMILES

CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12

InChI Identifier

InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)

InChI Key

NPGABYHTDVGGJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Thiophene
Ketimine
Tertiary amine
Azacycle
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Imine
Amine
Organic oxygen compound
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodiazepine (CHEBI:9591 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.11	ALOGPS
logP	4.46	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.1 m³·mol⁻¹	ChemAxon
Polarizability	41.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	225.592	30932474
DeepCCS	[M+Na]+	201.646	30932474
AllCCS	[M+H]+	195.1	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.7	32859911
AllCCS	[M+Na]+	198.4	32859911
AllCCS	[M-H]-	192.4	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tifluadom	CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12	4480.7	Standard polar	33892256
Tifluadom	CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12	3336.4	Standard non polar	33892256
Tifluadom	CN1C(CNC(=O)C2=CSC=C2)CN=C(C2=CC=CC=C2F)C2=CC=CC=C12	3358.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tifluadom,1TMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C	3187.0	Semi standard non polar	33892256
Tifluadom,1TMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C	3040.2	Standard non polar	33892256
Tifluadom,1TMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C	4338.4	Standard polar	33892256
Tifluadom,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C(C)(C)C	3367.4	Semi standard non polar	33892256
Tifluadom,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C(C)(C)C	3246.9	Standard non polar	33892256
Tifluadom,1TBDMS,isomer #1	CN1C2=CC=CC=C2C(C2=CC=CC=C2F)=NCC1CN(C(=O)C1=CSC=C1)[Si](C)(C)C(C)(C)C	4385.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tifluadom GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-0987000000-200278a8278c7a6430bb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tifluadom GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103084

KEGG Compound ID

C11797

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tifluadom

METLIN ID

Not Available

PubChem Compound

115208

PDB ID

Not Available

ChEBI ID

9591

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 Tifluadom (HMDB0259086)

MOL for HMDB0259086 (Tifluadom)

3D MOL for HMDB0259086 (Tifluadom)

3D SDF for HMDB0259086 (Tifluadom)

3D-SDF for HMDB0259086 (Tifluadom)

PDB for HMDB0259086 (Tifluadom)

3D PDB for HMDB0259086 (Tifluadom)

SMILES for HMDB0259086 (Tifluadom)

INCHI for HMDB0259086 (Tifluadom)

Structure for HMDB0259086 (Tifluadom)

3D Structure for HMDB0259086 (Tifluadom)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra