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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:59:01 UTC

Update Date

2021-09-26 23:01:12 UTC

HMDB ID

HMDB0250011

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one

Description

(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4r,6s)-6-[(e)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-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 (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-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


  Mrv1652309112108592D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16  5  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

HMDB0250011
     RDKit          3D
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-h...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.5127    3.7198    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    2.8952    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.5397    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.7908   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    3.5680   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.4319   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    0.6286   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.8414   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.2657   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.9587    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -1.7756    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -2.8162    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.8275    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.3496   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.3815   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    0.2717   -1.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.8189   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.6344   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.1568   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.5093   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -3.3677   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -4.7055   -0.8658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.9047    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.8117    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.5317    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.5345   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    3.0707    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    4.4561    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.3147   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    4.6262    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    3.3301   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    3.5767    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    4.6781   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.4361   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7586   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.9591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.1557    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.5679    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -2.1605   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -3.5928    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.5391    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -1.3059    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -0.4992   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.9067   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -4.1275    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -3.2582    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -4.7073    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.1350    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    1.0337   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  2  0
 26  2  1  0
 16  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END


  Mrv1652309112108592D          

 26 28  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 16  5  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250011

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=C(C=CC2CC(O)CC(=O)O2)C(=C1)C1=CC(C)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3

> <INCHI_KEY>
BNIBDNOALUGLCI-UHFFFAOYSA-N

> <FORMULA>
C22H23FO3

> <MOLECULAR_WEIGHT>
354.421

> <EXACT_MASS>
354.163122764

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34732551330446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2-{4'-fluoro-3,3',5-trimethyl-[1,1'-biphenyl]-2-yl}ethenyl)-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.0148622246666665

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.903429289901805

> <JCHEM_PKA_STRONGEST_BASIC>
-2.841040028596951

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.4586

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-{4'-fluoro-3,3',5-trimethyl-[1,1'-biphenyl]-2-yl}ethenyl)-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250011
     RDKit          3D
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-h...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.5127    3.7198    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    2.8952    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.5397    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.7908   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    3.5680   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.4319   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    0.6286   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.8414   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.2657   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.9587    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -1.7756    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -2.8162    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.8275    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.3496   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.3815   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    0.2717   -1.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.8189   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.6344   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.1568   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.5093   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -3.3677   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -4.7055   -0.8658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.9047    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.8117    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.5317    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.5345   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    3.0707    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    4.4561    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.3147   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    4.6262    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    3.3301   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    3.5767    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    4.6781   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.4361   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7586   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.9591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.1557    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.5679    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -2.1605   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -3.5928    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.5391    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -1.3059    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -0.4992   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.9067   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -4.1275    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -3.2582    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -4.7073    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.1350    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    1.0337   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  2  0
 26  2  1  0
 16  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -4.001 -10.010   0.000  0.00  0.00           F+0
HETATM   15  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15   10                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25   20                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0250011
HETATM    1  C1  UNL     1      -4.513   3.720   0.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.284   2.895   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.078   3.540   0.009  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.897   2.791  -0.157  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.365   3.568  -0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.886   1.432  -0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.284   0.629  -0.451  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.545   0.841  -0.309  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.559  -0.266  -0.537  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.883  -0.959   0.771  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.149  -1.776   0.517  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.278  -2.816   1.430  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.322  -0.828   0.541  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.938   0.350  -0.306  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.677   1.381  -0.346  1.00  0.00           O  
HETATM   16  O3  UNL     1       3.774   0.272  -1.026  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.157   0.819  -0.305  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.258  -0.634  -0.420  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.059  -1.157  -1.422  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.258  -2.509  -1.608  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.611  -3.368  -0.733  1.00  0.00           C  
HETATM   22  F1  UNL     1      -2.767  -4.706  -0.866  1.00  0.00           F  
HETATM   23  C19 UNL     1      -1.802  -2.905   0.283  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.098  -3.812   1.233  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.640  -1.532   0.419  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.326   1.534  -0.146  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.372   3.071   0.404  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.377   4.456   1.014  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.692   4.315  -0.739  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.044   4.626   0.136  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.892   3.330  -1.118  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.934   3.577   0.733  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.081   4.678  -0.322  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.059  -0.436  -0.787  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.994   1.759  -0.013  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.092  -0.959  -1.261  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.197  -0.156   1.494  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.061  -1.568   1.157  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.081  -2.160  -0.543  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.645  -3.593   0.906  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.638  -0.539   1.546  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.209  -1.306   0.034  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.583  -0.499  -2.129  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.886  -2.907  -2.394  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.117  -4.128   0.859  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.943  -3.258   2.198  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.713  -4.707   1.478  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.003  -1.135   1.225  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.298   1.034  -0.142  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5    6    6
CONECT    5   31   32   33
CONECT    6    7   17
CONECT    7    8    8   34
CONECT    8    9   35
CONECT    9   10   16   36
CONECT   10   11   37   38
CONECT   11   12   13   39
CONECT   12   40
CONECT   13   14   41   42
CONECT   14   15   15   16
CONECT   17   18   26   26
CONECT   18   19   19   25
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   23   24   25   25
CONECT   24   45   46   47
CONECT   25   48
CONECT   26   49
END

HMDB0250011
     RDKit          3D
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-h...
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.5127    3.7198    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838    2.8952    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778    3.5397    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.7908   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    3.5680   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.4319   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    0.6286   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.8414   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.2657   -0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8826   -0.9587    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493   -1.7756    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -2.8162    1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3218   -0.8275    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.3496   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    1.3815   -0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    0.2717   -1.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    0.8189   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -0.6344   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.1568   -1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -2.5093   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -3.3677   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -4.7055   -0.8658 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -2.9047    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.8117    1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6403   -1.5317    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263    1.5345   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715    3.0707    0.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    4.4561    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    4.3147   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    4.6262    0.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    3.3301   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    3.5767    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    4.6781   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -0.4361   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    1.7586   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   -0.9591   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -0.1557    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -1.5679    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -2.1605   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -3.5928    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.5391    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -1.3059    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -0.4992   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.9067   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -4.1275    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -3.2582    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -4.7073    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -1.1350    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    1.0337   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  2  0
 26  2  1  0
 16  9  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 19 43  1  0
 20 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃FO₃

Average Molecular Weight

354.421

Monoisotopic Molecular Weight

354.163122764

IUPAC Name

6-(2-{4'-fluoro-3,3',5-trimethyl-[1,1'-biphenyl]-2-yl}ethenyl)-4-hydroxyoxan-2-one

Traditional Name

6-(2-{4'-fluoro-3,3',5-trimethyl-[1,1'-biphenyl]-2-yl}ethenyl)-4-hydroxyoxan-2-one

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=C(C=CC2CC(O)CC(=O)O2)C(=C1)C1=CC(C)=C(F)C=C1

InChI Identifier

InChI=1S/C22H23FO3/c1-13-8-14(2)19(6-5-18-11-17(24)12-22(25)26-18)20(9-13)16-4-7-21(23)15(3)10-16/h4-10,17-18,24H,11-12H2,1-3H3

InChI Key

BNIBDNOALUGLCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
M-xylene
Xylene
Styrene
Delta valerolactone
Toluene
Fluorobenzene
Halobenzene
Delta_valerolactone
Aryl fluoride
Aryl halide
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxide
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	4.22	ALOGPS
logP	5.01	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.46 m³·mol⁻¹	ChemAxon
Polarizability	38.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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+H]+	195.611	30932474
DeepCCS	[M-H]-	193.253	30932474
DeepCCS	[M-2H]-	227.211	30932474
DeepCCS	[M+Na]+	202.44	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.5	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	17.1149 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2620.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	411.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	218.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	787.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	835.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1752.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	647.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1762.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	465.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	177.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one	CC1=CC(C)=C(C=CC2CC(O)CC(=O)O2)C(=C1)C1=CC(C)=C(F)C=C1	4504.6	Standard polar	33892256
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one	CC1=CC(C)=C(C=CC2CC(O)CC(=O)O2)C(=C1)C1=CC(C)=C(F)C=C1	2952.7	Standard non polar	33892256
(4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one	CC1=CC(C)=C(C=CC2CC(O)CC(=O)O2)C(=C1)C1=CC(C)=C(F)C=C1	3069.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-6095000000-1642f1778dedb86d7e13	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-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 - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 10V, Positive-QTOF	splash10-0a4i-0069000000-0256b05331073c392870	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 20V, Positive-QTOF	splash10-102i-0093000000-84db4e8d5ea04c79a1db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 40V, Positive-QTOF	splash10-002r-0390000000-b863a419fa150a70c6ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 10V, Negative-QTOF	splash10-0udi-0019000000-8b087d19b3026ef0a94a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 20V, Negative-QTOF	splash10-000i-2096000000-ed6757abd7928f9fda0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one 40V, Negative-QTOF	splash10-0f79-3092000000-e784e07b03058da6c5ac	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

53691190

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 (4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one (HMDB0250011)

MOL for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

3D MOL for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

3D SDF for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

3D-SDF for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

PDB for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

3D PDB for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

SMILES for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

INCHI for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

Structure for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

3D Structure for HMDB0250011 ((4R,6S)-6-[(E)-2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra