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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:49:51 UTC

Update Date

2021-09-26 23:00:05 UTC

HMDB ID

HMDB0249323

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one

Description

(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4s,6r)-6-[(1e)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 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


  Mrv1652309112105502D          

 32 35  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.2989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -4.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -5.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -5.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -6.5465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23  7  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END

HMDB0249323
     RDKit          3D
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-die...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.7222   -3.0115   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.1503   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -4.3060    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -4.0987    1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -2.8057    1.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -2.1788    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -0.7458    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.1392    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -0.8338    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.3223    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.9078   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.3136   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    0.3015   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.6734    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.0503    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.4481    3.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.0749    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.0400   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.4110   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.2038    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    3.5685    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    4.2211   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    5.5678   -0.6427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    3.4727   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    2.0894   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.7113    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.6557   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2907   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -2.0010    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.6404    0.7549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -2.0759    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.4490    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.7217   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -3.3813   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -2.0263   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.9191   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -1.9270    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1145    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.6693   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.7265   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    2.2237   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -0.3723   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    1.3570    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    2.7891    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.7414    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    4.1806    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    3.9443   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.5869   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.1163   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -1.2017   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.6452    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.4794    1.9420 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  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6  2  1  0
 17 10  1  0
 25 19  1  0
 32 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  1  0
M  END


  Mrv1652309112105502D          

 32 35  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701   -2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -2.2989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422   -4.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -5.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160   -5.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721   -6.5465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276   -1.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -0.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7847    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    1.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    0.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23  7  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249323

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=NN=C1C(C=CC1CC(O)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3

> <INCHI_KEY>
VIMMECPCYZXUCI-UHFFFAOYSA-N

> <FORMULA>
C23H20F2N4O3

> <MOLECULAR_WEIGHT>
438.435

> <EXACT_MASS>
438.150346846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28074412655407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4,4-bis(4-fluorophenyl)-3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)buta-1,3-dien-1-yl]-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.2033982363333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.903429273895032

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1815248108859189

> <JCHEM_POLAR_SURFACE_AREA>
90.13000000000001

> <JCHEM_REFRACTIVITY>
136.61730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4,4-bis(4-fluorophenyl)-3-(1-methyl-1,2,3,4-tetrazol-5-yl)buta-1,3-dien-1-yl]-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249323
     RDKit          3D
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-die...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.7222   -3.0115   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.1503   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -4.3060    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -4.0987    1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -2.8057    1.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -2.1788    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -0.7458    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.1392    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -0.8338    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.3223    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.9078   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.3136   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    0.3015   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.6734    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.0503    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.4481    3.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.0749    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.0400   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.4110   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.2038    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    3.5685    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    4.2211   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    5.5678   -0.6427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    3.4727   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    2.0894   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.7113    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.6557   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2907   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -2.0010    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.6404    0.7549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -2.0759    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.4490    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.7217   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -3.3813   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -2.0263   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.9191   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -1.9270    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1145    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.6693   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.7265   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    2.2237   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -0.3723   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    1.3570    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    2.7891    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.7414    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    4.1806    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    3.9443   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.5869   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.1163   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -1.2017   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.6452    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.4794    1.9420 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  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6  2  1  0
 17 10  1  0
 25 19  1  0
 32 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  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       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.136  -4.735   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.366  -7.105   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       5.906  -7.105   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       6.381  -5.640   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.425  -5.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.281  -6.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.184  -5.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.328  -6.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.793  -6.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.113  -4.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.969  -3.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.504  -4.213   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      -4.578  -4.291   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       1.601  -7.701   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.065  -8.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.386  -9.683   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.241 -10.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.777 -10.238   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.456  -8.732   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       2.561 -12.220   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       2.105  -3.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.640  -3.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.320  -1.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.145  -1.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.465   0.307   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.320   1.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.144   0.861   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.289   1.892   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.464  -0.645   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.929   0.782   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3    8   23                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25                                                       
CONECT   32   27                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0249326
HETATM    1  C1  UNL     1      -1.247  -1.866  -2.710  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.806  -0.521  -2.962  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.644   0.012  -4.151  1.00  0.00           N  
HETATM    4  N3  UNL     1      -0.262   1.267  -3.996  1.00  0.00           N  
HETATM    5  N4  UNL     1      -0.183   1.520  -2.702  1.00  0.00           N  
HETATM    6  C2  UNL     1      -0.519   0.416  -2.053  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.534   0.166  -0.624  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.528  -0.733  -0.134  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.353  -1.303  -0.960  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.407  -2.208  -0.384  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.944  -1.471   0.810  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.414  -1.668   0.936  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.839  -1.049   2.124  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.047  -0.944  -0.271  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.431  -1.563  -1.511  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.893  -1.203  -2.609  1.00  0.00           O  
HETATM   17  O3  UNL     1       3.399  -2.483  -1.340  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.367   0.750   0.235  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.341   1.724  -0.249  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.995   2.904  -0.816  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.921   3.825  -1.315  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.254   3.541  -1.237  1.00  0.00           C  
HETATM   23  F1  UNL     1      -5.166   4.433  -1.717  1.00  0.00           F  
HETATM   24  C16 UNL     1      -4.629   2.337  -0.659  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.712   1.442  -0.174  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.393   0.412   1.673  1.00  0.00           C  
HETATM   27  C19 UNL     1      -1.357   1.384   2.648  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.422   1.063   3.978  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.526  -0.254   4.357  1.00  0.00           C  
HETATM   30  F2  UNL     1      -1.592  -0.614   5.674  1.00  0.00           F  
HETATM   31  C22 UNL     1      -1.564  -1.237   3.408  1.00  0.00           C  
HETATM   32  C23 UNL     1      -1.497  -0.895   2.058  1.00  0.00           C  
HETATM   33  H1  UNL     1      -0.482  -2.549  -3.168  1.00  0.00           H  
HETATM   34  H2  UNL     1      -1.379  -2.074  -1.638  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.223  -1.980  -3.234  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.594  -0.867   0.946  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.338  -1.160  -1.999  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.916  -3.172  -0.040  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.766  -0.378   0.705  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.382  -1.805   1.718  1.00  0.00           H  
HETATM   41  H9  UNL     1       4.650  -2.729   0.953  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.405  -0.287   1.871  1.00  0.00           H  
HETATM   43  H11 UNL     1       6.115  -1.137  -0.318  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.715   0.090  -0.224  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.966   3.235  -0.888  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.588   4.755  -1.760  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.677   2.137  -0.610  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.035   0.523   0.268  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.274   2.410   2.338  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.396   1.818   4.765  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.645  -2.296   3.658  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.545  -1.713   1.328  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    6
CONECT    3    4    4
CONECT    4    5
CONECT    5    6    6
CONECT    6    7
CONECT    7    8   18   18
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11   17   38
CONECT   11   12   39   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   43   44
CONECT   15   16   16   17
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   24
CONECT   24   25   25   47
CONECT   25   48
CONECT   26   27   27   32
CONECT   27   28   49
CONECT   28   29   29   50
CONECT   29   30   31
CONECT   31   32   32   51
CONECT   32   52
END

HMDB0249323
     RDKit          3D
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-die...
 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.7222   -3.0115   -1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -3.1503   -0.4446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893   -4.3060    0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375   -4.0987    1.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -2.8057    1.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -2.1788    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -0.7458    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -0.1392    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -0.8338    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177   -0.3223    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.9078   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    1.3136   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200    0.3015   -0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259    1.6734    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682    1.0503    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.4481    3.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.0749    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.0400   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.4110   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.2038    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    3.5685    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    4.2211   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    5.5678   -0.6427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    3.4727   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822    2.0894   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.7113    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.6557   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -1.2907   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -2.0010    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.6404    0.7549 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -2.0759    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980   -1.4490    1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -3.7217   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -3.3813   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -2.0263   -2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.9191   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -1.9270    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1145    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    0.6693   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.7265   -0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940    2.2237   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -0.3723   -0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943    1.3570    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    2.7891    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    1.7414    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    4.1806    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618    3.9443   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.5869   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.1163   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -1.2017   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -2.6452    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988   -1.4794    1.9420 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  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  7 18  2  3
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  6  2  1  0
 17 10  1  0
 25 19  1  0
 32 26  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
 31 51  1  0
 32 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀F₂N₄O₃

Average Molecular Weight

438.435

Monoisotopic Molecular Weight

438.150346846

IUPAC Name

6-[4,4-bis(4-fluorophenyl)-3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)buta-1,3-dien-1-yl]-4-hydroxyoxan-2-one

Traditional Name

6-[4,4-bis(4-fluorophenyl)-3-(1-methyl-1,2,3,4-tetrazol-5-yl)buta-1,3-dien-1-yl]-4-hydroxyoxan-2-one

CAS Registry Number

Not Available

SMILES

CN1N=NN=C1C(C=CC1CC(O)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3

InChI Key

VIMMECPCYZXUCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Delta valerolactone
Fluorobenzene
Halobenzene
Delta_valerolactone
Aryl fluoride
Aryl halide
Oxane
Azole
Heteroaromatic compound
Tetrazole
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic oxide
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	ALOGPS
logP	3.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.9	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.62 m³·mol⁻¹	ChemAxon
Polarizability	42.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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+H]+	201.458	30932474
DeepCCS	[M-H]-	199.1	30932474
DeepCCS	[M-2H]-	232.416	30932474
DeepCCS	[M+Na]+	207.745	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.6596 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	3605.3	Semi standard non polar	33892256
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	2829.7	Standard non polar	33892256
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	4519.1	Standard polar	33892256
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TBDMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	3814.2	Semi standard non polar	33892256
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TBDMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	2990.5	Standard non polar	33892256
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one,1TBDMS,isomer #1	CN1N=NN=C1C(C=CC1CC(O[Si](C)(C)C(C)(C)C)CC(=O)O1)=C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	4539.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udm-4019100000-ce72c1af309500a3465c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 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 - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 10V, Positive-QTOF	splash10-000i-0001900000-7a235481479cd9211949	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 20V, Positive-QTOF	splash10-0fy9-0009500000-038a09caeacd232e9da7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 40V, Positive-QTOF	splash10-0uka-0059200000-79676ced8eb8165387e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 10V, Negative-QTOF	splash10-000i-3002900000-7afdb95351a4851139e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 20V, Negative-QTOF	splash10-0frb-1009400000-aacff06e584bd5dd4fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one 40V, Negative-QTOF	splash10-00ei-4049200000-35af6f99e10531b856a9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54393768

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 (4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one (HMDB0249323)

MOL for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

3D MOL for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

3D SDF for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

3D-SDF for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

PDB for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

3D PDB for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

SMILES for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

INCHI for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

Structure for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

3D Structure for HMDB0249323 ((4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra